4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid

C117H185N15O39 — CID 160851048

IUPAC4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)C(C)(C)N
InChIInChI=1S/C117H185N15O39/c1-74(141)90(33-22-25-53-122-111(160)88(118)31-19-16-18-29-82(142)41-47-97(146)93(70-137)131-109(158)78(66-133)58-84(144)62-127-108(157)81(69-136)61-100(149)96(73-140)130-106(155)50-46-92(116(168)169)128-104(153)35-20-13-9-5-7-11-15-28-56-171-87-44-38-76(39-45-87)114(164)165)124-64-101(150)91(125-65-102(151)117(2,3)120)34-23-26-54-123-112(161)89(119)32-21-24-52-121-103(152)51-48-98(147)94(71-138)132-110(159)79(67-134)59-85(145)63-126-107(156)80(68-135)60-99(148)95(72-139)129-105(154)49-40-77(115(166)167)57-83(143)30-17-12-8-4-6-10-14-27-55-170-86-42-36-75(37-43-86)113(162)163/h36-39,42-45,77-81,88-96,124-125,133-140H,4-35,40-41,46-73,118-120H2,1-3H3,(H,121,152)(H,122,160)(H,123,161)(H,126,156)(H,127,157)(H,128,153)(H,129,154)(H,130,155)(H,131,158)(H,132,159)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/t77-,78+,79+,80+,81+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m1/s1
InChIKeyOQZFIQUDBWWYTA-BENUPSTDSA-N
MW2425.83 g/mol
LogP-0.12
Rot. Bonds107

About 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid

4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid (PubChem CID 160851048) has the molecular formula C117H185N15O39 and a molecular weight of 2425.83 g/mol. Its IUPAC name is 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid.

Molecular Properties

Compound Name4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid
PubChem CID160851048
Molecular FormulaC117H185N15O39
Molecular Weight2425.83 g/mol
Exact Mass2424.30
IUPAC Name4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)C(C)(C)N
InChIInChI=1S/C117H185N15O39/c1-74(141)90(33-22-25-53-122-111(160)88(118)31-19-16-18-29-82(142)41-47-97(146)93(70-137)131-109(158)78(66-133)58-84(144)62-127-108(157)81(69-136)61-100(149)96(73-140)130-106(155)50-46-92(116(168)169)128-104(153)35-20-13-9-5-7-11-15-28-56-171-87-44-38-76(39-45-87)114(164)165)124-64-101(150)91(125-65-102(151)117(2,3)120)34-23-26-54-123-112(161)89(119)32-21-24-52-121-103(152)51-48-98(147)94(71-138)132-110(159)79(67-134)59-85(145)63-126-107(156)80(68-135)60-99(148)95(72-139)129-105(154)49-40-77(115(166)167)57-83(143)30-17-12-8-4-6-10-14-27-55-170-86-42-36-75(37-43-86)113(162)163/h36-39,42-45,77-81,88-96,124-125,133-140H,4-35,40-41,46-73,118-120H2,1-3H3,(H,121,152)(H,122,160)(H,123,161)(H,126,156)(H,127,157)(H,128,153)(H,129,154)(H,130,155)(H,131,158)(H,132,159)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/t77-,78+,79+,80+,81+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m1/s1
InChIKeyOQZFIQUDBWWYTA-BENUPSTDSA-N
XLogP-0.12
TPSA910.39 Ų
H-Bond Donors27
H-Bond Acceptors40
Rotatable Bonds107
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.83
LogP ≤ 5-0.12
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[11-[[(1S,6S)-7-[[(2S,5S)-6-[[(2S,5S)-6-[[(2S)-1-[[(5S)-5-[[(3S)-3-[(3-amino-3-methyl-2-oxobutyl)amino]-7-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-oxoheptyl]amino]-6-oxoheptyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-6-(hydroxymethyl)-4,7-dioxoheptyl]amino]-11-oxoundecoxy]benzoic acid
CID 159762387
(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid
CID 161151191
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 159519928
4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate
CID 161305843
(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 160793848
4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 161058429
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen
CID 160872265
4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid
CID 158397518
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 157346635
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
CID 161261014
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 161218715
(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
CID 159117718

Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid?
The IUPAC name of 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid (CID 160851048) is 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid.
What is the SMILES notation for 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid?
The canonical SMILES for 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CCC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)C(C)(C)N.
What is the InChIKey of 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid?
The InChIKey is OQZFIQUDBWWYTA-BENUPSTDSA-N. The full InChI is InChI=1S/C117H185N15O39/c1-74(141)90(33-22-25-53-122-111(160)88(118)31-19-16-18-29-82(142)41-47-97(146)93(70-137)131-109(158)78(66-133)58-84(144)62-127-108(157)81(69-136)61-100(149)96(73-140)130-106(155)50-46-92(116(168)169)128-104(153)35-20-13-9-5-7-11-15-28-56-171-87-44-38-76(39-45-87)114(164)165)124-64-101(150)91(125-65-102(151)117(2,3)120)34-23-26-54-123-112(161)89(119)32-21-24-52-121-103(152)51-48-98(147)94(71-138)132-110(159)79(67-134)59-85(145)63-126-107(156)80(68-135)60-99(148)95(72-139)129-105(154)49-40-77(115(166)167)57-83(143)30-17-12-8-4-6-10-14-27-55-170-86-42-36-75(37-43-86)113(162)163/h36-39,42-45,77-81,88-96,124-125,133-140H,4-35,40-41,46-73,118-120H2,1-3H3,(H,121,152)(H,122,160)(H,123,161)(H,126,156)(H,127,157)(H,128,153)(H,129,154)(H,130,155)(H,131,158)(H,132,159)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/t77-,78+,79+,80+,81+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m1/s1.
What are the key properties of 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid?
4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid has a molecular weight of 2425.83 g/mol, XLogP of -0.12, 107 rotatable bonds, 27 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid is sourced from PubChem (CID 160851048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).