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

C83H136N10O29 — CID 123778326

IUPAC4-[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
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(O)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C83H136N10O29/c1-84-66(22-16-18-38-85-74(98)58-117-54-52-115-48-42-89-76(100)60-119-56-50-113-46-40-87-70(94)36-34-68(82(109)110)91-72(96)24-14-10-6-2-4-8-12-20-44-121-64-30-26-62(27-31-64)79(103)104)78(102)93-67(81(107)108)23-17-19-39-86-75(99)59-118-55-53-116-49-43-90-77(101)61-120-57-51-114-47-41-88-71(95)37-35-69(83(111)112)92-73(97)25-15-11-7-3-5-9-13-21-45-122-65-32-28-63(29-33-65)80(105)106/h26-33,66-69,82,84,109-110H,2-25,34-61H2,1H3,(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,93,102)(H,103,104)(H,105,106)(H,107,108)(H,111,112)
InChIKeyFNEYSFDYSFWJHP-UHFFFAOYSA-N
MW1738.04 g/mol
LogP2.82
Rot. Bonds82

About 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

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 (PubChem CID 123778326) has the molecular formula C83H136N10O29 and a molecular weight of 1738.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123778326
Molecular FormulaC83H136N10O29
Molecular Weight1738.04 g/mol
Exact Mass1736.95
IUPAC Name4-[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
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(O)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C83H136N10O29/c1-84-66(22-16-18-38-85-74(98)58-117-54-52-115-48-42-89-76(100)60-119-56-50-113-46-40-87-70(94)36-34-68(82(109)110)91-72(96)24-14-10-6-2-4-8-12-20-44-121-64-30-26-62(27-31-64)79(103)104)78(102)93-67(81(107)108)23-17-19-39-86-75(99)59-118-55-53-116-49-43-90-77(101)61-120-57-51-114-47-41-88-71(95)37-35-69(83(111)112)92-73(97)25-15-11-7-3-5-9-13-21-45-122-65-32-28-63(29-33-65)80(105)106/h26-33,66-69,82,84,109-110H,2-25,34-61H2,1H3,(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,93,102)(H,103,104)(H,105,106)(H,107,108)(H,111,112)
InChIKeyFNEYSFDYSFWJHP-UHFFFAOYSA-N
XLogP2.82
TPSA555.89 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds82
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001738.04
LogP ≤ 52.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-[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
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
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-[[(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
[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(O)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is FNEYSFDYSFWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H136N10O29/c1-84-66(22-16-18-38-85-74(98)58-117-54-52-115-48-42-89-76(100)60-119-56-50-113-46-40-87-70(94)36-34-68(82(109)110)91-72(96)24-14-10-6-2-4-8-12-20-44-121-64-30-26-62(27-31-64)79(103)104)78(102)93-67(81(107)108)23-17-19-39-86-75(99)59-118-55-53-116-49-43-90-77(101)61-120-57-51-114-47-41-88-71(95)37-35-69(83(111)112)92-73(97)25-15-11-7-3-5-9-13-21-45-122-65-32-28-63(29-33-65)80(105)106/h26-33,66-69,82,84,109-110H,2-25,34-61H2,1H3,(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,93,102)(H,103,104)(H,105,106)(H,107,108)(H,111,112).
What are the key properties of 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?
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 has a molecular weight of 1738.04 g/mol, XLogP of 2.82, 82 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123778326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).