5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

C93H84N8O32 — CID 166606586

IUPAC5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C93H84N8O32/c102-73(98-69(89(122)123)33-57-37-94-77-61(5-1-9-65(57)77)45-21-49(81(106)107)29-50(22-45)82(108)109)13-17-130-41-93(42-131-18-14-74(103)99-70(90(124)125)34-58-38-95-78-62(6-2-10-66(58)78)46-23-51(83(110)111)30-52(24-46)84(112)113,43-132-19-15-75(104)100-71(91(126)127)35-59-39-96-79-63(7-3-11-67(59)79)47-25-53(85(114)115)31-54(26-47)86(116)117)44-133-20-16-76(105)101-72(92(128)129)36-60-40-97-80-64(8-4-12-68(60)80)48-27-55(87(118)119)32-56(28-48)88(120)121/h1-12,21-32,37-40,69-72,94-97H,13-20,33-36,41-44H2,(H,98,102)(H,99,103)(H,100,104)(H,101,105)(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)
InChIKeyBZVHZDAVTLXODX-UHFFFAOYSA-N
MW1825.72 g/mol
LogP9.03
Rot. Bonds48

About 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (PubChem CID 166606586) 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-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
PubChem CID166606586
Molecular FormulaC93H84N8O32
Molecular Weight1825.72 g/mol
Exact Mass1824.52
IUPAC Name5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C93H84N8O32/c102-73(98-69(89(122)123)33-57-37-94-77-61(5-1-9-65(57)77)45-21-49(81(106)107)29-50(22-45)82(108)109)13-17-130-41-93(42-131-18-14-74(103)99-70(90(124)125)34-58-38-95-78-62(6-2-10-66(58)78)46-23-51(83(110)111)30-52(24-46)84(112)113,43-132-19-15-75(104)100-71(91(126)127)35-59-39-96-79-63(7-3-11-67(59)79)47-25-53(85(114)115)31-54(26-47)86(116)117)44-133-20-16-76(105)101-72(92(128)129)36-60-40-97-80-64(8-4-12-68(60)80)48-27-55(87(118)119)32-56(28-48)88(120)121/h1-12,21-32,37-40,69-72,94-97H,13-20,33-36,41-44H2,(H,98,102)(H,99,103)(H,100,104)(H,101,105)(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)
InChIKeyBZVHZDAVTLXODX-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-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-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-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (CID 166606586) is 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O.
What is the InChIKey of 5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is BZVHZDAVTLXODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H84N8O32/c102-73(98-69(89(122)123)33-57-37-94-77-61(5-1-9-65(57)77)45-21-49(81(106)107)29-50(22-45)82(108)109)13-17-130-41-93(42-131-18-14-74(103)99-70(90(124)125)34-58-38-95-78-62(6-2-10-66(58)78)46-23-51(83(110)111)30-52(24-46)84(112)113,43-132-19-15-75(104)100-71(91(126)127)35-59-39-96-79-63(7-3-11-67(59)79)47-25-53(85(114)115)31-54(26-47)86(116)117)44-133-20-16-76(105)101-72(92(128)129)36-60-40-97-80-64(8-4-12-68(60)80)48-27-55(87(118)119)32-56(28-48)88(120)121/h1-12,21-32,37-40,69-72,94-97H,13-20,33-36,41-44H2,(H,98,102)(H,99,103)(H,100,104)(H,101,105)(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-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-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-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166606586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).