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

C107H167N13O41 — CID 159762387

IUPAC4-[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
SMILESCC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=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(C)(C)N
InChIInChI=1S/C107H167N13O41/c1-64(133)76(24-18-20-41-110-102(151)85(63-132)120-101(150)72(57-126)49-90(139)84(62-131)119-100(149)70(55-124)47-88(137)82(60-129)116-97(146)67(52-121)44-73(134)32-37-78(105(156)157)113-93(142)26-16-12-8-4-6-10-14-22-42-160-74-33-28-65(29-34-74)103(152)153)111-50-91(140)77(112-51-92(141)107(2,3)108)25-19-21-40-109-96(145)68(53-122)45-87(136)81(59-128)117-99(148)71(56-125)48-89(138)83(61-130)118-98(147)69(54-123)46-86(135)80(58-127)115-95(144)39-38-79(106(158)159)114-94(143)27-17-13-9-5-7-11-15-23-43-161-75-35-30-66(31-36-75)104(154)155/h28-31,33-36,67-72,76-85,111-112,121-132H,4-27,32,37-63,108H2,1-3H3,(H,109,145)(H,110,151)(H,113,142)(H,114,143)(H,115,144)(H,116,146)(H,117,148)(H,118,147)(H,119,149)(H,120,150)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/t67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1
InChIKeyRPGJXWZIISJBPE-CMFFOENESA-N
MW2291.56 g/mol
LogP-4.52
Rot. Bonds97

About 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

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 (PubChem CID 159762387) has the molecular formula C107H167N13O41 and a molecular weight of 2291.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159762387
Molecular FormulaC107H167N13O41
Molecular Weight2291.56 g/mol
Exact Mass2290.14
IUPAC Name4-[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
SMILESCC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=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(C)(C)N
InChIInChI=1S/C107H167N13O41/c1-64(133)76(24-18-20-41-110-102(151)85(63-132)120-101(150)72(57-126)49-90(139)84(62-131)119-100(149)70(55-124)47-88(137)82(60-129)116-97(146)67(52-121)44-73(134)32-37-78(105(156)157)113-93(142)26-16-12-8-4-6-10-14-22-42-160-74-33-28-65(29-34-74)103(152)153)111-50-91(140)77(112-51-92(141)107(2,3)108)25-19-21-40-109-96(145)68(53-122)45-87(136)81(59-128)117-99(148)71(56-125)48-89(138)83(61-130)118-98(147)69(54-123)46-86(135)80(58-127)115-95(144)39-38-79(106(158)159)114-94(143)27-17-13-9-5-7-11-15-23-43-161-75-35-30-66(31-36-75)104(154)155/h28-31,33-36,67-72,76-85,111-112,121-132H,4-27,32,37-63,108H2,1-3H3,(H,109,145)(H,110,151)(H,113,142)(H,114,143)(H,115,144)(H,116,146)(H,117,148)(H,118,147)(H,119,149)(H,120,150)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/t67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1
InChIKeyRPGJXWZIISJBPE-CMFFOENESA-N
XLogP-4.52
TPSA905.13 Ų
H-Bond Donors29
H-Bond Acceptors40
Rotatable Bonds97
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.56
LogP ≤ 5-4.52
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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 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-[(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
(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-[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-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 90086706
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-[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
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-[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-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
CID 118071018
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCC(=O)[C@H](CCCCNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=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(C)(C)N.
What is the InChIKey of 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?
The InChIKey is RPGJXWZIISJBPE-CMFFOENESA-N. The full InChI is InChI=1S/C107H167N13O41/c1-64(133)76(24-18-20-41-110-102(151)85(63-132)120-101(150)72(57-126)49-90(139)84(62-131)119-100(149)70(55-124)47-88(137)82(60-129)116-97(146)67(52-121)44-73(134)32-37-78(105(156)157)113-93(142)26-16-12-8-4-6-10-14-22-42-160-74-33-28-65(29-34-74)103(152)153)111-50-91(140)77(112-51-92(141)107(2,3)108)25-19-21-40-109-96(145)68(53-122)45-87(136)81(59-128)117-99(148)71(56-125)48-89(138)83(61-130)118-98(147)69(54-123)46-86(135)80(58-127)115-95(144)39-38-79(106(158)159)114-94(143)27-17-13-9-5-7-11-15-23-43-161-75-35-30-66(31-36-75)104(154)155/h28-31,33-36,67-72,76-85,111-112,121-132H,4-27,32,37-63,108H2,1-3H3,(H,109,145)(H,110,151)(H,113,142)(H,114,143)(H,115,144)(H,116,146)(H,117,148)(H,118,147)(H,119,149)(H,120,150)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/t67-,68-,69-,70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 2291.56 g/mol, XLogP of -4.52, 97 rotatable bonds, 29 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159762387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).