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112 114 121 135 137 138 145 148 151 156 158 163 164 165 172 172 175 181 182 182 187 188 189 190 190 194 195 197 199 200 204 205 206 207 211 212 94 42 102 43 45 44 46 50 48 51 59 54 53 62 63 69 70 66 73 76 68 187 188 74 80 194 195 199 200 82 204 205 206 207 83 203 203 211 212 209 209 214 214 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6910 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE006000000000000000000000000000000000003060C0000000000000015000001E04100800000D2CE5D806B30E82C00204A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BFCBA08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-4-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[2-[[(2<I>R</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C128H207N45O39S2/c1-10-64(7)99(121(209)151-52-94(183)152-66(9)101(189)156-77(36-37-91(130)180)109(197)167-85(56-175)105(193)150-53-96(185)154-78(43-62(3)4)103(191)149-54-97(186)155-89(60-213)119(207)164-82(48-92(131)181)114(202)169-86(57-176)116(204)163-81(46-68-25-16-13-17-26-68)113(201)159-74(29-20-40-144-126(136)137)107(195)166-84(123(211)212)47-69-32-34-70(179)35-33-69)172-111(199)76(31-22-42-146-128(140)141)160-115(203)83(49-98(187)188)165-122(210)100(65(8)11-2)173-110(198)72(27-18-38-142-124(132)133)153-95(184)51-147-93(182)50-148-104(192)80(45-67-23-14-12-15-24-67)162-120(208)90(61-214)171-118(206)88(59-178)170-117(205)87(58-177)168-108(196)75(30-21-41-145-127(138)139)157-106(194)73(28-19-39-143-125(134)135)158-112(200)79(44-63(5)6)161-102(190)71(129)55-174/h12-17,23-26,32-35,62-66,71-90,99-100,174-179,213-214H,10-11,18-22,27-31,36-61,129H2,1-9H3,(H2,130,180)(H2,131,181)(H,147,182)(H,148,192)(H,149,191)(H,150,193)(H,151,209)(H,152,183)(H,153,184)(H,154,185)(H,155,186)(H,156,189)(H,157,194)(H,158,200)(H,159,201)(H,160,203)(H,161,190)(H,162,208)(H,163,204)(H,164,207)(H,165,210)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,173,198)(H,187,188)(H,211,212)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BABRMHJHAGFVGO-BRTFOEFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -15.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3063.5072791 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C128H207N45O39S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3064.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3062.5039243 214 25 25 0 0 0 0 0 1 -1