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

C67H57N7O23 — CID 166631396

IUPAC5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C67H57N7O23/c75-52(71-49(64(90)91)25-40-28-68-55-43(4-1-7-46(40)55)31-16-34(58(78)79)22-35(17-31)59(80)81)10-13-67(74(96)97,14-11-53(76)72-50(65(92)93)26-41-29-69-56-44(5-2-8-47(41)56)32-18-36(60(82)83)23-37(19-32)61(84)85)15-12-54(77)73-51(66(94)95)27-42-30-70-57-45(6-3-9-48(42)57)33-20-38(62(86)87)24-39(21-33)63(88)89/h1-9,16-24,28-30,49-51,68-70H,10-15,25-27H2,(H,71,75)(H,72,76)(H,73,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)
InChIKeyRXVDLNFOPAOWJI-UHFFFAOYSA-N
MW1328.22 g/mol
LogP7.41
Rot. Bonds31

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

5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (PubChem CID 166631396) has the molecular formula C67H57N7O23 and a molecular weight of 1328.22 g/mol. Its IUPAC name is 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
PubChem CID166631396
Molecular FormulaC67H57N7O23
Molecular Weight1328.22 g/mol
Exact Mass1327.35
IUPAC Name5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O
InChIInChI=1S/C67H57N7O23/c75-52(71-49(64(90)91)25-40-28-68-55-43(4-1-7-46(40)55)31-16-34(58(78)79)22-35(17-31)59(80)81)10-13-67(74(96)97,14-11-53(76)72-50(65(92)93)26-41-29-69-56-44(5-2-8-47(41)56)32-18-36(60(82)83)23-37(19-32)61(84)85)15-12-54(77)73-51(66(94)95)27-42-30-70-57-45(6-3-9-48(42)57)33-20-38(62(86)87)24-39(21-33)63(88)89/h1-9,16-24,28-30,49-51,68-70H,10-15,25-27H2,(H,71,75)(H,72,76)(H,73,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)
InChIKeyRXVDLNFOPAOWJI-UHFFFAOYSA-N
XLogP7.41
TPSA513.51 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.22
LogP ≤ 57.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

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-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]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-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid (CID 166631396) is 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is O=C(CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cc(C(=O)O)cc(C(=O)O)c3)cccc12)C(=O)O)[N+](=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-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is RXVDLNFOPAOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57N7O23/c75-52(71-49(64(90)91)25-40-28-68-55-43(4-1-7-46(40)55)31-16-34(58(78)79)22-35(17-31)59(80)81)10-13-67(74(96)97,14-11-53(76)72-50(65(92)93)26-41-29-69-56-44(5-2-8-47(41)56)32-18-36(60(82)83)23-37(19-32)61(84)85)15-12-54(77)73-51(66(94)95)27-42-30-70-57-45(6-3-9-48(42)57)33-20-38(62(86)87)24-39(21-33)63(88)89/h1-9,16-24,28-30,49-51,68-70H,10-15,25-27H2,(H,71,75)(H,72,76)(H,73,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95).
What are the key properties of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1328.22 g/mol, XLogP of 7.41, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 166631396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).