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

C36H33ClN10O9 — CID 175282092

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

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid (PubChem CID 175282092) has the molecular formula C36H33ClN10O9 and a molecular weight of 785.17 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid
• PubChem CID: 175282092
• Molecular Formula: C36H33ClN10O9
• Molecular Weight: 785.17 g/mol
• Exact Mass: 784.21
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(O)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)O
• InChI: InChI=1S/C36H33ClN10O9/c37-22-3-7-27(46-19-38-41-42-46)28(18-22)44-13-14-45(33(51)32(44)50)29(15-20-1-4-23(5-2-20)40-35(54)43-11-9-25(48)10-12-43)31(49)39-24-6-8-26-21(16-24)17-30(34(52)53)47(26)36(55)56/h1-8,16-19,25,29,48H,9-15H2,(H,39,49)(H,40,54)(H,52,53)(H,55,56)
• InChIKey: XRKPTURGESUXFH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 245.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.17
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid (CID 175282092) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid.

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

The canonical SMILES for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid is O=C(O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(O)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)O.

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

The InChIKey is XRKPTURGESUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN10O9/c37-22-3-7-27(46-19-38-41-42-46)28(18-22)44-13-14-45(33(51)32(44)50)29(15-20-1-4-23(5-2-20)40-35(54)43-11-9-25(48)10-12-43)31(49)39-24-6-8-26-21(16-24)17-30(34(52)53)47(26)36(55)56/h1-8,16-19,25,29,48H,9-15H2,(H,39,49)(H,40,54)(H,52,53)(H,55,56).

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

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid has a molecular weight of 785.17 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175282092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).