5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid

C93H84N8O32 — CID 155549342

IUPAC5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C93H84N8O32/c102-73(94-69(89(122)123)37-61-57-9-1-5-13-65(57)98-77(61)45-25-49(81(106)107)33-50(26-45)82(108)109)17-21-130-41-93(42-131-22-18-74(103)95-70(90(124)125)38-62-58-10-2-6-14-66(58)99-78(62)46-27-51(83(110)111)34-52(28-46)84(112)113,43-132-23-19-75(104)96-71(91(126)127)39-63-59-11-3-7-15-67(59)100-79(63)47-29-53(85(114)115)35-54(30-47)86(116)117)44-133-24-20-76(105)97-72(92(128)129)40-64-60-12-4-8-16-68(60)101-80(64)48-31-55(87(118)119)36-56(32-48)88(120)121/h1-16,25-36,69-72,98-101H,17-24,37-44H2,(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)(H,122,123)(H,124,125)(H,126,127)(H,128,129)
InChIKeyVDPHZYDGIWGETB-UHFFFAOYSA-N
MW1825.72 g/mol
LogP9.03
Rot. Bonds48

About 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid

5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 155549342) has the molecular formula C93H84N8O32 and a molecular weight of 1825.72 g/mol. Its IUPAC name is 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID155549342
Molecular FormulaC93H84N8O32
Molecular Weight1825.72 g/mol
Exact Mass1824.52
IUPAC Name5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C93H84N8O32/c102-73(94-69(89(122)123)37-61-57-9-1-5-13-65(57)98-77(61)45-25-49(81(106)107)33-50(26-45)82(108)109)17-21-130-41-93(42-131-22-18-74(103)95-70(90(124)125)38-62-58-10-2-6-14-66(58)99-78(62)46-27-51(83(110)111)34-52(28-46)84(112)113,43-132-23-19-75(104)96-71(91(126)127)39-63-59-11-3-7-15-67(59)100-79(63)47-29-53(85(114)115)35-54(30-47)86(116)117)44-133-24-20-76(105)97-72(92(128)129)40-64-60-12-4-8-16-68(60)101-80(64)48-31-55(87(118)119)36-56(32-48)88(120)121/h1-16,25-36,69-72,98-101H,17-24,37-44H2,(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)(H,122,123)(H,124,125)(H,126,127)(H,128,129)
InChIKeyVDPHZYDGIWGETB-UHFFFAOYSA-N
XLogP9.03
TPSA664.08 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.72
LogP ≤ 59.03
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid (CID 155549342) is 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is VDPHZYDGIWGETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H84N8O32/c102-73(94-69(89(122)123)37-61-57-9-1-5-13-65(57)98-77(61)45-25-49(81(106)107)33-50(26-45)82(108)109)17-21-130-41-93(42-131-22-18-74(103)95-70(90(124)125)38-62-58-10-2-6-14-66(58)99-78(62)46-27-51(83(110)111)34-52(28-46)84(112)113,43-132-23-19-75(104)96-71(91(126)127)39-63-59-11-3-7-15-67(59)100-79(63)47-29-53(85(114)115)35-54(30-47)86(116)117)44-133-24-20-76(105)97-72(92(128)129)40-64-60-12-4-8-16-68(60)101-80(64)48-31-55(87(118)119)36-56(32-48)88(120)121/h1-16,25-36,69-72,98-101H,17-24,37-44H2,(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)(H,122,123)(H,124,125)(H,126,127)(H,128,129).
What are the key properties of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1825.72 g/mol, XLogP of 9.03, 48 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155549342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).