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

C89H84N8O24 — CID 155523042

IUPAC4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C89H84N8O24/c98-73(90-69(85(110)111)41-61-57-9-1-5-13-65(57)94-77(61)49-17-25-53(26-18-49)81(102)103)33-37-118-45-89(46-119-38-34-74(99)91-70(86(112)113)42-62-58-10-2-6-14-66(58)95-78(62)50-19-27-54(28-20-50)82(104)105,47-120-39-35-75(100)92-71(87(114)115)43-63-59-11-3-7-15-67(59)96-79(63)51-21-29-55(30-22-51)83(106)107)48-121-40-36-76(101)93-72(88(116)117)44-64-60-12-4-8-16-68(60)97-80(64)52-23-31-56(32-24-52)84(108)109/h1-32,69-72,94-97H,33-48H2,(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyGBTPNRADMSYINL-UHFFFAOYSA-N
MW1649.68 g/mol
LogP10.23
Rot. Bonds44

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

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid (PubChem CID 155523042) has the molecular formula C89H84N8O24 and a molecular weight of 1649.68 g/mol. Its IUPAC name is 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
PubChem CID155523042
Molecular FormulaC89H84N8O24
Molecular Weight1649.68 g/mol
Exact Mass1648.56
IUPAC Name4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C89H84N8O24/c98-73(90-69(85(110)111)41-61-57-9-1-5-13-65(57)94-77(61)49-17-25-53(26-18-49)81(102)103)33-37-118-45-89(46-119-38-34-74(99)91-70(86(112)113)42-62-58-10-2-6-14-66(58)95-78(62)50-19-27-54(28-20-50)82(104)105,47-120-39-35-75(100)92-71(87(114)115)43-63-59-11-3-7-15-67(59)96-79(63)51-21-29-55(30-22-51)83(106)107)48-121-40-36-76(101)93-72(88(116)117)44-64-60-12-4-8-16-68(60)97-80(64)52-23-31-56(32-24-52)84(108)109/h1-32,69-72,94-97H,33-48H2,(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyGBTPNRADMSYINL-UHFFFAOYSA-N
XLogP10.23
TPSA514.88 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001649.68
LogP ≤ 510.23
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid?
The IUPAC name of 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid (CID 155523042) is 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid?
The InChIKey is GBTPNRADMSYINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H84N8O24/c98-73(90-69(85(110)111)41-61-57-9-1-5-13-65(57)94-77(61)49-17-25-53(26-18-49)81(102)103)33-37-118-45-89(46-119-38-34-74(99)91-70(86(112)113)42-62-58-10-2-6-14-66(58)95-78(62)50-19-27-54(28-20-50)82(104)105,47-120-39-35-75(100)92-71(87(114)115)43-63-59-11-3-7-15-67(59)96-79(63)51-21-29-55(30-22-51)83(106)107)48-121-40-36-76(101)93-72(88(116)117)44-64-60-12-4-8-16-68(60)97-80(64)52-23-31-56(32-24-52)84(108)109/h1-32,69-72,94-97H,33-48H2,(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117).
What are the key properties of 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid?
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid has a molecular weight of 1649.68 g/mol, XLogP of 10.23, 44 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 155523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).