4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid

C93H92N8O24 — CID 155551310

IUPAC4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C93H92N8O24/c102-81(94-73(89(114)115)41-65-49-98(77-13-5-1-9-69(65)77)45-57-17-25-61(26-18-57)85(106)107)33-37-122-53-93(54-123-38-34-82(103)95-74(90(116)117)42-66-50-99(78-14-6-2-10-70(66)78)46-58-19-27-62(28-20-58)86(108)109,55-124-39-35-83(104)96-75(91(118)119)43-67-51-100(79-15-7-3-11-71(67)79)47-59-21-29-63(30-22-59)87(110)111)56-125-40-36-84(105)97-76(92(120)121)44-68-52-101(80-16-8-4-12-72(68)80)48-60-23-31-64(32-24-60)88(112)113/h1-32,49-52,73-76H,33-48,53-56H2,(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)
InChIKeyQMTWBDHCOBAQMF-UHFFFAOYSA-N
MW1705.79 g/mol
LogP9.65
Rot. Bonds48

About 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid

4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid (PubChem CID 155551310) has the molecular formula C93H92N8O24 and a molecular weight of 1705.79 g/mol. Its IUPAC name is 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
PubChem CID155551310
Molecular FormulaC93H92N8O24
Molecular Weight1705.79 g/mol
Exact Mass1704.62
IUPAC Name4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C93H92N8O24/c102-81(94-73(89(114)115)41-65-49-98(77-13-5-1-9-69(65)77)45-57-17-25-61(26-18-57)85(106)107)33-37-122-53-93(54-123-38-34-82(103)95-74(90(116)117)42-66-50-99(78-14-6-2-10-70(66)78)46-58-19-27-62(28-20-58)86(108)109,55-124-39-35-83(104)96-75(91(118)119)43-67-51-100(79-15-7-3-11-71(67)79)47-59-21-29-63(30-22-59)87(110)111)56-125-40-36-84(105)97-76(92(120)121)44-68-52-101(80-16-8-4-12-72(68)80)48-60-23-31-64(32-24-60)88(112)113/h1-32,49-52,73-76H,33-48,53-56H2,(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)
InChIKeyQMTWBDHCOBAQMF-UHFFFAOYSA-N
XLogP9.65
TPSA471.44 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.79
LogP ≤ 59.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid (CID 155551310) is 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid is O=C(CCOCC(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O)NC(Cc1cn(Cc2ccc(C(=O)O)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is QMTWBDHCOBAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H92N8O24/c102-81(94-73(89(114)115)41-65-49-98(77-13-5-1-9-69(65)77)45-57-17-25-61(26-18-57)85(106)107)33-37-122-53-93(54-123-38-34-82(103)95-74(90(116)117)42-66-50-99(78-14-6-2-10-70(66)78)46-58-19-27-62(28-20-58)86(108)109,55-124-39-35-83(104)96-75(91(118)119)43-67-51-100(79-15-7-3-11-71(67)79)47-59-21-29-63(30-22-59)87(110)111)56-125-40-36-84(105)97-76(92(120)121)44-68-52-101(80-16-8-4-12-72(68)80)48-60-23-31-64(32-24-60)88(112)113/h1-32,49-52,73-76H,33-48,53-56H2,(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121).
What are the key properties of 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid?
4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 1705.79 g/mol, XLogP of 9.65, 48 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155551310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).