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20.2142 14.9251 17.3551 12.0451 11.1151 13.5451 8 8 5 5 5 8 8 6 8 8 8 8 5 5 6 5 5 5 6 6 5 6 6 5 6 6 5 5 8 8 8 8 5 6 8 8 8 8 6 8 8 8 8 5 5 6 8 8 6 8 8 8 8 8 8 79 79 84 90 91 96 96 97 98 99 102 103 107 108 116 120 121 122 124 125 126 135 141 142 148 157 160 161 162 162 165 165 168 170 172 173 177 178 182 183 184 187 188 195 202 206 210 210 211 212 212 216 221 222 223 216 217 88 39 38 98 99 41 102 103 105 105 43 42 44 133 47 46 140 48 49 50 51 53 56 54 58 59 172 173 177 178 20 63 183 184 187 188 64 189 189 191 191 66 75 74 212 217 78 216 221 222 223 224 224 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C000003060C180000000005801F400001E00100800000D3CE19E063FCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-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-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-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>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[2-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[(1<I>S</I>)-1-carboxy-2-(1<I>H</I>-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-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-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-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-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-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-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C142H225N47O36/c1-15-74(9)110(132(220)176-90(41-28-54-159-140(150)151)119(207)168-77(12)114(202)185-109(73(7)8)131(219)187-111(75(10)16-2)133(221)180-97(60-81-34-21-18-22-35-81)126(214)188-112(79(14)193)134(222)183-101(70-192)128(216)172-88(39-26-52-157-138(146)147)116(204)164-64-103(195)163-65-104(196)171-100(69-191)127(215)173-91(42-29-55-160-141(152)153)122(210)181-98(136(224)225)62-83-63-162-87-38-24-23-36-85(83)87)186-125(213)96(59-80-32-19-17-20-33-80)178-123(211)93(49-50-107(199)200)174-120(208)89(40-27-53-158-139(148)149)170-105(197)66-166-118(206)99(68-190)182-124(212)94(58-71(3)4)177-121(209)92(43-30-56-161-142(154)155)175-130(218)108(72(5)6)184-106(198)67-165-117(205)95(61-82-45-47-84(194)48-46-82)179-129(217)102-44-31-57-189(102)135(223)78(13)169-113(201)76(11)167-115(203)86(143)37-25-51-156-137(144)145/h17-24,32-36,38,45-48,63,71-79,86,88-102,108-112,162,190-194H,15-16,25-31,37,39-44,49-62,64-70,143H2,1-14H3,(H,163,195)(H,164,204)(H,165,205)(H,166,206)(H,167,203)(H,168,207)(H,169,201)(H,170,197)(H,171,196)(H,172,216)(H,173,215)(H,174,208)(H,175,218)(H,176,220)(H,177,209)(H,178,211)(H,179,217)(H,180,221)(H,181,210)(H,182,212)(H,183,222)(H,184,198)(H,185,202)(H,186,213)(H,187,219)(H,188,214)(H,199,200)(H,224,225)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-,110-,111-,112-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKOCVCGXDRCNQD-MKHRAEQFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3165.7253915 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C142H225N47O36 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3166.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1370 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3164.7220367 225 27 27 0 0 0 0 0 1 -1