(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C220H317N53O53S4 — CID 160824293

IUPAC(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O
InChIInChI=1S/C110H159N27O26S2.C110H158N26O27S2/c1-5-62(2)71-57-87(140)79(50-64-23-9-6-10-24-64)132-100(153)73(112)60-164-165-61-83(135-97(150)69(56-90(114)143)55-86(139)74(127-98(71)151)30-17-22-63(3)138)108(161)136-48-20-33-84(136)88(141)54-68(96(149)125-59-92(116)145)43-47-122-99(152)72(111)29-15-16-44-121-93(146)42-40-75(95(117)148)128-101(154)76(31-18-45-123-109(118)119)130-106(159)85-34-21-49-137(85)107(160)78(32-19-46-124-110(120)162)131-105(158)82(58-91(115)144)134-102(155)77(39-41-89(113)142)129-104(157)81(51-65-25-11-7-12-26-65)133-103(156)80(52-67-35-37-70(163-4)38-36-67)126-94(147)53-66-27-13-8-14-28-66;1-5-62(2)71-57-86(139)78(50-64-23-9-6-10-24-64)131-106(159)88(141)61-165-164-60-82(134-97(150)69(56-90(113)143)55-85(138)73(126-98(71)151)30-17-22-63(3)137)108(161)135-48-20-33-83(135)87(140)54-68(96(149)124-59-92(115)145)43-47-121-99(152)72(111)29-15-16-44-120-93(146)42-40-74(95(116)148)127-100(153)75(31-18-45-122-109(117)118)129-105(158)84-34-21-49-136(84)107(160)77(32-19-46-123-110(119)162)130-104(157)81(58-91(114)144)133-101(154)76(39-41-89(112)142)128-103(156)80(51-65-25-11-7-12-26-65)132-102(155)79(52-67-35-37-70(163-4)38-36-67)125-94(147)53-66-27-13-8-14-28-66/h6-14,23-28,35-38,62,68-69,71-85H,5,15-22,29-34,39-61,111-112H2,1-4H3,(H2,113,142)(H2,114,143)(H2,115,144)(H2,116,145)(H2,117,148)(H,121,146)(H,122,152)(H,125,149)(H,126,147)(H,127,151)(H,128,154)(H,129,157)(H,130,159)(H,131,158)(H,132,153)(H,133,156)(H,134,155)(H,135,150)(H4,118,119,123)(H3,120,124,162);6-14,23-28,35-38,62,68-69,71-84,88,141H,5,15-22,29-34,39-61,111H2,1-4H3,(H2,112,142)(H2,113,143)(H2,114,144)(H2,115,145)(H2,116,148)(H,120,146)(H,121,152)(H,124,149)(H,125,147)(H,126,151)(H,127,153)(H,128,156)(H,129,158)(H,130,157)(H,131,159)(H,132,155)(H,133,154)(H,134,150)(H4,117,118,122)(H3,119,123,162)/t62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-;62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,88-/m00/s1
InChIKeySFYOAQOMTUUQMC-NCFDXTHLSA-N
MW4680.54 g/mol
LogP-8.44
Rot. Bonds128

About (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 160824293) has the molecular formula C220H317N53O53S4 and a molecular weight of 4680.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
PubChem CID160824293
Molecular FormulaC220H317N53O53S4
Molecular Weight4680.54 g/mol
Exact Mass4677.26
IUPAC Name(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O
InChIInChI=1S/C110H159N27O26S2.C110H158N26O27S2/c1-5-62(2)71-57-87(140)79(50-64-23-9-6-10-24-64)132-100(153)73(112)60-164-165-61-83(135-97(150)69(56-90(114)143)55-86(139)74(127-98(71)151)30-17-22-63(3)138)108(161)136-48-20-33-84(136)88(141)54-68(96(149)125-59-92(116)145)43-47-122-99(152)72(111)29-15-16-44-121-93(146)42-40-75(95(117)148)128-101(154)76(31-18-45-123-109(118)119)130-106(159)85-34-21-49-137(85)107(160)78(32-19-46-124-110(120)162)131-105(158)82(58-91(115)144)134-102(155)77(39-41-89(113)142)129-104(157)81(51-65-25-11-7-12-26-65)133-103(156)80(52-67-35-37-70(163-4)38-36-67)126-94(147)53-66-27-13-8-14-28-66;1-5-62(2)71-57-86(139)78(50-64-23-9-6-10-24-64)131-106(159)88(141)61-165-164-60-82(134-97(150)69(56-90(113)143)55-85(138)73(126-98(71)151)30-17-22-63(3)137)108(161)135-48-20-33-83(135)87(140)54-68(96(149)124-59-92(115)145)43-47-121-99(152)72(111)29-15-16-44-120-93(146)42-40-74(95(116)148)127-100(153)75(31-18-45-122-109(117)118)129-105(158)84-34-21-49-136(84)107(160)77(32-19-46-123-110(119)162)130-104(157)81(58-91(114)144)133-101(154)76(39-41-89(112)142)128-103(156)80(51-65-25-11-7-12-26-65)132-102(155)79(52-67-35-37-70(163-4)38-36-67)125-94(147)53-66-27-13-8-14-28-66/h6-14,23-28,35-38,62,68-69,71-85H,5,15-22,29-34,39-61,111-112H2,1-4H3,(H2,113,142)(H2,114,143)(H2,115,144)(H2,116,145)(H2,117,148)(H,121,146)(H,122,152)(H,125,149)(H,126,147)(H,127,151)(H,128,154)(H,129,157)(H,130,159)(H,131,158)(H,132,153)(H,133,156)(H,134,155)(H,135,150)(H4,118,119,123)(H3,120,124,162);6-14,23-28,35-38,62,68-69,71-84,88,141H,5,15-22,29-34,39-61,111H2,1-4H3,(H2,112,142)(H2,113,143)(H2,114,144)(H2,115,145)(H2,116,148)(H,120,146)(H,121,152)(H,124,149)(H,125,147)(H,126,151)(H,127,153)(H,128,156)(H,129,158)(H,130,157)(H,131,159)(H,132,155)(H,133,154)(H,134,150)(H4,117,118,122)(H3,119,123,162)/t62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-;62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,88-/m00/s1
InChIKeySFYOAQOMTUUQMC-NCFDXTHLSA-N
XLogP-8.44
TPSA1756.09 Ų
H-Bond Donors50
H-Bond Acceptors62
Rotatable Bonds128
Heavy Atoms330
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004680.54
LogP ≤ 5-8.44
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1062

Analyze (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3S)-3-[[(2S)-1-[(4R,7S,10S,13S,19R)-10-(4-amino-4-oxobutyl)-7-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 129107150
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 169449938
acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 171320132
acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 66577106
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[2-(hydroxyamino)-2-oxoethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 53362259
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 11804273
(2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 10102631
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
CID 157097627
(4S)-4-amino-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;azane
CID 56946786
acetic acid;1-[(4R,7R,10R,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 91971794
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 91971805
6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid
CID 167709775

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 160824293) is (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)NCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC(C)=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The InChIKey is SFYOAQOMTUUQMC-NCFDXTHLSA-N. The full InChI is InChI=1S/C110H159N27O26S2.C110H158N26O27S2/c1-5-62(2)71-57-87(140)79(50-64-23-9-6-10-24-64)132-100(153)73(112)60-164-165-61-83(135-97(150)69(56-90(114)143)55-86(139)74(127-98(71)151)30-17-22-63(3)138)108(161)136-48-20-33-84(136)88(141)54-68(96(149)125-59-92(116)145)43-47-122-99(152)72(111)29-15-16-44-121-93(146)42-40-75(95(117)148)128-101(154)76(31-18-45-123-109(118)119)130-106(159)85-34-21-49-137(85)107(160)78(32-19-46-124-110(120)162)131-105(158)82(58-91(115)144)134-102(155)77(39-41-89(113)142)129-104(157)81(51-65-25-11-7-12-26-65)133-103(156)80(52-67-35-37-70(163-4)38-36-67)126-94(147)53-66-27-13-8-14-28-66;1-5-62(2)71-57-86(139)78(50-64-23-9-6-10-24-64)131-106(159)88(141)61-165-164-60-82(134-97(150)69(56-90(113)143)55-85(138)73(126-98(71)151)30-17-22-63(3)137)108(161)135-48-20-33-83(135)87(140)54-68(96(149)124-59-92(115)145)43-47-121-99(152)72(111)29-15-16-44-120-93(146)42-40-74(95(116)148)127-100(153)75(31-18-45-122-109(117)118)129-105(158)84-34-21-49-136(84)107(160)77(32-19-46-123-110(119)162)130-104(157)81(58-91(114)144)133-101(154)76(39-41-89(112)142)128-103(156)80(51-65-25-11-7-12-26-65)132-102(155)79(52-67-35-37-70(163-4)38-36-67)125-94(147)53-66-27-13-8-14-28-66/h6-14,23-28,35-38,62,68-69,71-85H,5,15-22,29-34,39-61,111-112H2,1-4H3,(H2,113,142)(H2,114,143)(H2,115,144)(H2,116,145)(H2,117,148)(H,121,146)(H,122,152)(H,125,149)(H,126,147)(H,127,151)(H,128,154)(H,129,157)(H,130,159)(H,131,158)(H,132,153)(H,133,156)(H,134,155)(H,135,150)(H4,118,119,123)(H3,120,124,162);6-14,23-28,35-38,62,68-69,71-84,88,141H,5,15-22,29-34,39-61,111H2,1-4H3,(H2,112,142)(H2,113,143)(H2,114,144)(H2,115,145)(H2,116,148)(H,120,146)(H,121,152)(H,124,149)(H,125,147)(H,126,151)(H,127,153)(H,128,156)(H,129,158)(H,130,157)(H,131,159)(H,132,155)(H,133,154)(H,134,150)(H4,117,118,122)(H3,119,123,162)/t62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-;62-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,88-/m00/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 4680.54 g/mol, XLogP of -8.44, 128 rotatable bonds, 50 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 160824293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).