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00000371F07FFE00000000000000000000000000000162C000003060C180000000005801FC00001E00100800000D3CE19E063FDEF6C99200A80335F77C0082802DB132A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[2-[[(1S,2R)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[2-[[(1S)-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>)-5-[[2-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-6-amino-1-[[2-[[(2<I>S</I>)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[2-[[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[2-[[(1S,2R)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[2-[[(1S)-1-carbamoyl-4-guanidino-butyl]amino]-2-keto-ethyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pentyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-keto-butyl]amino]-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C149H226N40O45/c1-17-76(10)119(146(232)167-80(14)126(212)175-104(60-86-63-159-91-36-25-24-35-89(86)91)136(222)177-100(56-73(4)5)137(223)186-117(74(6)7)144(230)174-93(37-26-28-52-150)128(214)160-65-110(197)168-92(122(154)208)39-30-54-158-149(155)156)188-138(224)102(57-83-31-20-18-21-32-83)178-133(219)98(47-51-115(204)205)173-132(218)94(38-27-29-53-151)170-124(210)78(12)164-123(209)77(11)166-131(217)97(44-48-109(153)196)169-111(198)66-161-130(216)96(46-50-114(202)203)172-134(220)99(55-72(2)3)176-135(221)101(59-85-40-42-88(195)43-41-85)179-141(227)106(68-190)182-143(229)108(70-192)183-145(231)118(75(8)9)187-140(226)105(62-116(206)207)180-142(228)107(69-191)184-148(234)121(82(16)194)189-139(225)103(58-84-33-22-19-23-34-84)181-147(233)120(81(15)193)185-112(199)67-162-129(215)95(45-49-113(200)201)171-125(211)79(13)165-127(213)90(152)61-87-64-157-71-163-87/h18-25,31-36,40-43,63-64,71-82,90,92-108,117-121,159,190-195H,17,26-30,37-39,44-62,65-70,150-152H2,1-16H3,(H2,153,196)(H2,154,208)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,209)(H,165,213)(H,166,217)(H,167,232)(H,168,197)(H,169,198)(H,170,210)(H,171,211)(H,172,220)(H,173,218)(H,174,230)(H,175,212)(H,176,221)(H,177,222)(H,178,219)(H,179,227)(H,180,228)(H,181,233)(H,182,229)(H,183,231)(H,184,234)(H,185,199)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,155,156,158)/t76-,77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTHNMHAUYICORS-KTKZVXAJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -14.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3296.6659301 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C149H226N40O45 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3297.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1390 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3295.6625752 234 30 30 0 0 0 0 0 1 -1