2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid

C76H100N18O19S2 — CID 171324774

IUPAC2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C76H100N18O19S2/c1-5-40(2)63(76(112)113)93-73(109)58-38-115-114-37-57(91-68(104)52(25-27-62(98)99)86-74(110)59-19-13-29-94(59)75(111)42(4)83-64(100)41(3)82-61(97)36-80-65(101)56(33-46-35-78-39-81-46)90-67(103)51-24-26-60(96)84-51)72(108)88-53(30-43-14-7-6-8-15-43)69(105)89-55(32-45-34-79-49-17-10-9-16-48(45)49)71(107)85-50(18-11-12-28-77)66(102)87-54(70(106)92-58)31-44-20-22-47(95)23-21-44/h6-10,14-17,20-23,34-35,39-42,50-59,63,79,95H,5,11-13,18-19,24-33,36-38,77H2,1-4H3,(H,78,81)(H,80,101)(H,82,97)(H,83,100)(H,84,96)(H,85,107)(H,86,110)(H,87,102)(H,88,108)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,109)(H,98,99)(H,112,113)
InChIKeyCLCYYNXMNPDQEY-UHFFFAOYSA-N
MW1633.88 g/mol
LogP-1.85
Rot. Bonds33

About 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid

2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 171324774) has the molecular formula C76H100N18O19S2 and a molecular weight of 1633.88 g/mol. Its IUPAC name is 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID171324774
Molecular FormulaC76H100N18O19S2
Molecular Weight1633.88 g/mol
Exact Mass1632.69
IUPAC Name2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C76H100N18O19S2/c1-5-40(2)63(76(112)113)93-73(109)58-38-115-114-37-57(91-68(104)52(25-27-62(98)99)86-74(110)59-19-13-29-94(59)75(111)42(4)83-64(100)41(3)82-61(97)36-80-65(101)56(33-46-35-78-39-81-46)90-67(103)51-24-26-60(96)84-51)72(108)88-53(30-43-14-7-6-8-15-43)69(105)89-55(32-45-34-79-49-17-10-9-16-48(45)49)71(107)85-50(18-11-12-28-77)66(102)87-54(70(106)92-58)31-44-20-22-47(95)23-21-44/h6-10,14-17,20-23,34-35,39-42,50-59,63,79,95H,5,11-13,18-19,24-33,36-38,77H2,1-4H3,(H,78,81)(H,80,101)(H,82,97)(H,83,100)(H,84,96)(H,85,107)(H,86,110)(H,87,102)(H,88,108)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,109)(H,98,99)(H,112,113)
InChIKeyCLCYYNXMNPDQEY-UHFFFAOYSA-N
XLogP-1.85
TPSA563.93 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.88
LogP ≤ 5-1.85
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 131863255
(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155537097
2-[[10-(4-aminobutyl)-19-(2-aminopropanoylamino)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 146158654
3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid
CID 153361233
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 155519842
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 10920221
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 11571644
18-[[4-[2-[2-[2-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-6-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162662285
(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 90660851
(2S)-2-[[(3R,6S,9S,12S,15S,18S)-9-(3-aminopropyl)-15-benzyl-18-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-formamido-5-methylsulfanylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17,22-hexaoxo-1-thia-4,7,10,13,16,21-hexazacyclotricosane-3-carbonyl]amino]-3-methylbutanoic acid
CID 59397698
actinium-225;(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 166560448
18-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 162668830

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid (CID 171324774) is 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1)C(=O)O.
What is the InChIKey of 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is CLCYYNXMNPDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H100N18O19S2/c1-5-40(2)63(76(112)113)93-73(109)58-38-115-114-37-57(91-68(104)52(25-27-62(98)99)86-74(110)59-19-13-29-94(59)75(111)42(4)83-64(100)41(3)82-61(97)36-80-65(101)56(33-46-35-78-39-81-46)90-67(103)51-24-26-60(96)84-51)72(108)88-53(30-43-14-7-6-8-15-43)69(105)89-55(32-45-34-79-49-17-10-9-16-48(45)49)71(107)85-50(18-11-12-28-77)66(102)87-54(70(106)92-58)31-44-20-22-47(95)23-21-44/h6-10,14-17,20-23,34-35,39-42,50-59,63,79,95H,5,11-13,18-19,24-33,36-38,77H2,1-4H3,(H,78,81)(H,80,101)(H,82,97)(H,83,100)(H,84,96)(H,85,107)(H,86,110)(H,87,102)(H,88,108)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,109)(H,98,99)(H,112,113).
What are the key properties of 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid?
2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 1633.88 g/mol, XLogP of -1.85, 33 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-aminobutyl)-16-benzyl-19-[[4-carboxy-2-[[1-[2-[2-[[2-[[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 171324774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).