5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

C91H69N7O35 — CID 166635684

IUPAC5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C91H69N7O35/c99-67(92-64(88(126)127)34-61-58-7-1-4-55(37-16-43(76(102)103)28-44(17-37)77(104)105)73(58)95-70(61)40-22-49(82(114)115)31-50(23-40)83(116)117)10-13-91(98(132)133,14-11-68(100)93-65(89(128)129)35-62-59-8-2-5-56(38-18-45(78(106)107)29-46(19-38)79(108)109)74(59)96-71(62)41-24-51(84(118)119)32-52(25-41)85(120)121)15-12-69(101)94-66(90(130)131)36-63-60-9-3-6-57(39-20-47(80(110)111)30-48(21-39)81(112)113)75(60)97-72(63)42-26-53(86(122)123)33-54(27-42)87(124)125/h1-9,16-33,64-66,95-97H,10-15,34-36H2,(H,92,99)(H,93,100)(H,94,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)
InChIKeySEMULVXVZDHWEC-UHFFFAOYSA-N
MW1820.57 g/mol
LogP10.60
Rot. Bonds40

About 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid

5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (PubChem CID 166635684) has the molecular formula C91H69N7O35 and a molecular weight of 1820.57 g/mol. Its IUPAC name is 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
PubChem CID166635684
Molecular FormulaC91H69N7O35
Molecular Weight1820.57 g/mol
Exact Mass1819.38
IUPAC Name5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C91H69N7O35/c99-67(92-64(88(126)127)34-61-58-7-1-4-55(37-16-43(76(102)103)28-44(17-37)77(104)105)73(58)95-70(61)40-22-49(82(114)115)31-50(23-40)83(116)117)10-13-91(98(132)133,14-11-68(100)93-65(89(128)129)35-62-59-8-2-5-56(38-18-45(78(106)107)29-46(19-38)79(108)109)74(59)96-71(62)41-24-51(84(118)119)32-52(25-41)85(120)121)15-12-69(101)94-66(90(130)131)36-63-60-9-3-6-57(39-20-47(80(110)111)30-48(21-39)81(112)113)75(60)97-72(63)42-26-53(86(122)123)33-54(27-42)87(124)125/h1-9,16-33,64-66,95-97H,10-15,34-36H2,(H,92,99)(H,93,100)(H,94,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)
InChIKeySEMULVXVZDHWEC-UHFFFAOYSA-N
XLogP10.60
TPSA737.31 Ų
H-Bond Donors21
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001820.57
LogP ≤ 510.60
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-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-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (CID 166635684) is 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O.
What is the InChIKey of 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is SEMULVXVZDHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H69N7O35/c99-67(92-64(88(126)127)34-61-58-7-1-4-55(37-16-43(76(102)103)28-44(17-37)77(104)105)73(58)95-70(61)40-22-49(82(114)115)31-50(23-40)83(116)117)10-13-91(98(132)133,14-11-68(100)93-65(89(128)129)35-62-59-8-2-5-56(38-18-45(78(106)107)29-46(19-38)79(108)109)74(59)96-71(62)41-24-51(84(118)119)32-52(25-41)85(120)121)15-12-69(101)94-66(90(130)131)36-63-60-9-3-6-57(39-20-47(80(110)111)30-48(21-39)81(112)113)75(60)97-72(63)42-26-53(86(122)123)33-54(27-42)87(124)125/h1-9,16-33,64-66,95-97H,10-15,34-36H2,(H,92,99)(H,93,100)(H,94,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131).
What are the key properties of 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1820.57 g/mol, XLogP of 10.60, 40 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[[7-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-4-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-2-carboxyethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166635684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).