4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

C82H133N11O28 — CID 130250273

IUPAC4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
SMILESNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C82H133N11O28/c83-65(21-15-17-37-85-73(98)57-116-53-51-114-47-41-89-75(100)59-118-55-49-112-45-39-87-69(94)35-33-67(81(108)109)91-71(96)23-13-9-5-1-3-7-11-19-43-120-63-29-25-61(26-30-63)79(104)105)78(103)93-66(77(84)102)22-16-18-38-86-74(99)58-117-54-52-115-48-42-90-76(101)60-119-56-50-113-46-40-88-70(95)36-34-68(82(110)111)92-72(97)24-14-10-6-2-4-8-12-20-44-121-64-31-27-62(28-32-64)80(106)107/h25-32,65-68H,1-24,33-60,83H2,(H2,84,102)(H,85,98)(H,86,99)(H,87,94)(H,88,95)(H,89,100)(H,90,101)(H,91,96)(H,92,97)(H,93,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t65-,66-,67-,68-/m0/s1
InChIKeyXLHPONZJWAMEJQ-DNPWPEFLSA-N
MW1721.01 g/mol
LogP2.73
Rot. Bonds81

About 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 130250273) has the molecular formula C82H133N11O28 and a molecular weight of 1721.01 g/mol. Its IUPAC name is 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

Compound Name4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
PubChem CID130250273
Molecular FormulaC82H133N11O28
Molecular Weight1721.01 g/mol
Exact Mass1719.93
IUPAC Name4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
SMILESNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C82H133N11O28/c83-65(21-15-17-37-85-73(98)57-116-53-51-114-47-41-89-75(100)59-118-55-49-112-45-39-87-69(94)35-33-67(81(108)109)91-71(96)23-13-9-5-1-3-7-11-19-43-120-63-29-25-61(26-30-63)79(104)105)78(103)93-66(77(84)102)22-16-18-38-86-74(99)58-117-54-52-115-48-42-90-76(101)60-119-56-50-113-46-40-88-70(95)36-34-68(82(110)111)92-72(97)24-14-10-6-2-4-8-12-20-44-121-64-31-27-62(28-32-64)80(106)107/h25-32,65-68H,1-24,33-60,83H2,(H2,84,102)(H,85,98)(H,86,99)(H,87,94)(H,88,95)(H,89,100)(H,90,101)(H,91,96)(H,92,97)(H,93,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t65-,66-,67-,68-/m0/s1
InChIKeyXLHPONZJWAMEJQ-DNPWPEFLSA-N
XLogP2.73
TPSA572.51 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds81
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.01
LogP ≤ 52.73
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid with MolForge

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Related Compounds

4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 87684764
4-[11-[[4-[2-[2-[2-[2-[2-[2-[[6-[[5-[[2-[2-[2-[[2-[2-[9-[11-(4-carbamoylphenoxy)undecanoylamino]-9-carboxy-6-oxononoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-carboxypentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
CID 123364250
4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 118011473
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-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
CID 71287684
[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]-λ2-stannane
CID 175280330
4-[11-[[5-[2-[2-[2-[2-[2-[2-[[6-[[1-carboxy-5-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-11-oxoundecoxy]benzoic acid
CID 123778326
4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123475266
4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
CID 130250639

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The IUPAC name of 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (CID 130250273) is 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.
What is the SMILES notation for 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The canonical SMILES for 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NC(=O)[C@@H](N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The InChIKey is XLHPONZJWAMEJQ-DNPWPEFLSA-N. The full InChI is InChI=1S/C82H133N11O28/c83-65(21-15-17-37-85-73(98)57-116-53-51-114-47-41-89-75(100)59-118-55-49-112-45-39-87-69(94)35-33-67(81(108)109)91-71(96)23-13-9-5-1-3-7-11-19-43-120-63-29-25-61(26-30-63)79(104)105)78(103)93-66(77(84)102)22-16-18-38-86-74(99)58-117-54-52-115-48-42-90-76(101)60-119-56-50-113-46-40-88-70(95)36-34-68(82(110)111)92-72(97)24-14-10-6-2-4-8-12-20-44-121-64-31-27-62(28-32-64)80(106)107/h25-32,65-68H,1-24,33-60,83H2,(H2,84,102)(H,85,98)(H,86,99)(H,87,94)(H,88,95)(H,89,100)(H,90,101)(H,91,96)(H,92,97)(H,93,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t65-,66-,67-,68-/m0/s1.
What are the key properties of 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 1721.01 g/mol, XLogP of 2.73, 81 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 130250273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).