5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid

C36H33ClN10O8 — CID 175282479

About 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175282479) has the molecular formula C36H33ClN10O8 and a molecular weight of 769.18 g/mol. Its IUPAC name is 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 175282479
• Molecular Formula: C36H33ClN10O8
• Molecular Weight: 769.18 g/mol
• Exact Mass: 768.22
• IUPAC Name: 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(C(=O)O)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2[nH]1
• InChI: InChI=1S/C36H33ClN10O8/c37-23-3-8-28(47-19-38-42-43-47)29(18-23)45-13-14-46(33(50)32(45)49)30(31(48)39-25-6-7-26-22(16-25)17-27(41-26)35(53)54)15-20-1-4-24(5-2-20)40-36(55)44-11-9-21(10-12-44)34(51)52/h1-8,16-19,21,30,41H,9-15H2,(H,39,48)(H,40,55)(H,51,52)(H,53,54)
• InChIKey: HOBKYMLNQNXETD-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 236.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.18
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 175282479) is 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(C(=O)O)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2[nH]1.

What is the InChIKey of 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is HOBKYMLNQNXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN10O8/c37-23-3-8-28(47-19-38-42-43-47)29(18-23)45-13-14-46(33(50)32(45)49)30(31(48)39-25-6-7-26-22(16-25)17-27(41-26)35(53)54)15-20-1-4-24(5-2-20)40-36(55)44-11-9-21(10-12-44)34(51)52/h1-8,16-19,21,30,41H,9-15H2,(H,39,48)(H,40,55)(H,51,52)(H,53,54).

What are the key properties of 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 769.18 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-[(4-carboxypiperidine-1-carbonyl)amino]phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175282479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).