3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid

C89H84N8O24 — CID 166606551

IUPAC3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C89H84N8O24/c98-73(94-69(85(110)111)37-57-41-90-77-61(17-5-21-65(57)77)49-9-1-13-53(33-49)81(102)103)25-29-118-45-89(46-119-30-26-74(99)95-70(86(112)113)38-58-42-91-78-62(18-6-22-66(58)78)50-10-2-14-54(34-50)82(104)105,47-120-31-27-75(100)96-71(87(114)115)39-59-43-92-79-63(19-7-23-67(59)79)51-11-3-15-55(35-51)83(106)107)48-121-32-28-76(101)97-72(88(116)117)40-60-44-93-80-64(20-8-24-68(60)80)52-12-4-16-56(36-52)84(108)109/h1-24,33-36,41-44,69-72,90-93H,25-32,37-40,45-48H2,(H,94,98)(H,95,99)(H,96,100)(H,97,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyLZYUSPDPKLOVBM-UHFFFAOYSA-N
MW1649.68 g/mol
LogP10.23
Rot. Bonds44

About 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid

3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid (PubChem CID 166606551) has the molecular formula C89H84N8O24 and a molecular weight of 1649.68 g/mol. Its IUPAC name is 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
PubChem CID166606551
Molecular FormulaC89H84N8O24
Molecular Weight1649.68 g/mol
Exact Mass1648.56
IUPAC Name3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C89H84N8O24/c98-73(94-69(85(110)111)37-57-41-90-77-61(17-5-21-65(57)77)49-9-1-13-53(33-49)81(102)103)25-29-118-45-89(46-119-30-26-74(99)95-70(86(112)113)38-58-42-91-78-62(18-6-22-66(58)78)50-10-2-14-54(34-50)82(104)105,47-120-31-27-75(100)96-71(87(114)115)39-59-43-92-79-63(19-7-23-67(59)79)51-11-3-15-55(35-51)83(106)107)48-121-32-28-76(101)97-72(88(116)117)40-60-44-93-80-64(20-8-24-68(60)80)52-12-4-16-56(36-52)84(108)109/h1-24,33-36,41-44,69-72,90-93H,25-32,37-40,45-48H2,(H,94,98)(H,95,99)(H,96,100)(H,97,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
InChIKeyLZYUSPDPKLOVBM-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 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
CID 162462308
(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid
CID 138470166
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
CID 162518738
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid?
The IUPAC name of 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid (CID 166606551) is 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid?
The canonical SMILES for 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O.
What is the InChIKey of 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid?
The InChIKey is LZYUSPDPKLOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H84N8O24/c98-73(94-69(85(110)111)37-57-41-90-77-61(17-5-21-65(57)77)49-9-1-13-53(33-49)81(102)103)25-29-118-45-89(46-119-30-26-74(99)95-70(86(112)113)38-58-42-91-78-62(18-6-22-66(58)78)50-10-2-14-54(34-50)82(104)105,47-120-31-27-75(100)96-71(87(114)115)39-59-43-92-79-63(19-7-23-67(59)79)51-11-3-15-55(35-51)83(106)107)48-121-32-28-76(101)97-72(88(116)117)40-60-44-93-80-64(20-8-24-68(60)80)52-12-4-16-56(36-52)84(108)109/h1-24,33-36,41-44,69-72,90-93H,25-32,37-40,45-48H2,(H,94,98)(H,95,99)(H,96,100)(H,97,101)(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 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid?
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-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 3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid is sourced from PubChem (CID 166606551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).