3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid

C64H57N7O16 — CID 166606603

About 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid

3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid (PubChem CID 166606603) has the molecular formula C64H57N7O16 and a molecular weight of 1180.19 g/mol. Its IUPAC name is 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
• PubChem CID: 166606603
• Molecular Formula: C64H57N7O16
• Molecular Weight: 1180.19 g/mol
• Exact Mass: 1179.39
• IUPAC Name: 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
• SMILES: CC(=O)C(NC(=O)CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])c1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12
• InChI: InChI=1S/C64H57N7O16/c1-34(72)55(49-33-67-58-45(16-7-19-48(49)58)37-10-4-13-40(28-37)61(80)81)70-54(75)22-25-64(71(86)87,23-20-52(73)68-50(62(82)83)29-41-31-65-56-43(14-5-17-46(41)56)35-8-2-11-38(26-35)59(76)77)24-21-53(74)69-51(63(84)85)30-42-32-66-57-44(15-6-18-47(42)57)36-9-3-12-39(27-36)60(78)79/h2-19,26-28,31-33,50-51,55,65-67H,20-25,29-30H2,1H3,(H,68,73)(H,69,74)(H,70,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
• InChIKey: HBZRTSLLADARIH-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 381.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.19
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?

The IUPAC name of 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid (CID 166606603) is 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid.

What is the SMILES notation for 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?

The canonical SMILES for 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid is CC(=O)C(NC(=O)CCC(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)(CCC(=O)NC(Cc1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12)C(=O)O)[N+](=O)[O-])c1c[nH]c2c(-c3cccc(C(=O)O)c3)cccc12.

What is the InChIKey of 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?

The InChIKey is HBZRTSLLADARIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N7O16/c1-34(72)55(49-33-67-58-45(16-7-19-48(49)58)37-10-4-13-40(28-37)61(80)81)70-54(75)22-25-64(71(86)87,23-20-52(73)68-50(62(82)83)29-41-31-65-56-43(14-5-17-46(41)56)35-8-2-11-38(26-35)59(76)77)24-21-53(74)69-51(63(84)85)30-42-32-66-57-44(15-6-18-47(42)57)36-9-3-12-39(27-36)60(78)79/h2-19,26-28,31-33,50-51,55,65-67H,20-25,29-30H2,1H3,(H,68,73)(H,69,74)(H,70,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85).

What are the key properties of 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid?

3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid has a molecular weight of 1180.19 g/mol, XLogP of 8.95, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-carboxy-2-[[4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-[[1-[7-(3-carboxyphenyl)-1H-indol-3-yl]-2-oxopropyl]amino]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid is sourced from PubChem (CID 166606603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).