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

C38H37ClN10O9 — CID 175282064

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid (PubChem CID 175282064) has the molecular formula C38H37ClN10O9 and a molecular weight of 813.23 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid
• PubChem CID: 175282064
• Molecular Formula: C38H37ClN10O9
• Molecular Weight: 813.23 g/mol
• Exact Mass: 812.24
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid
• SMILES: COCC1CCN(C(=O)Nc2ccc(CC(C(=O)Nc3ccc4c(c3)cc(C(=O)O)n4C(=O)O)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1
• InChI: InChI=1S/C38H37ClN10O9/c1-58-20-23-10-12-45(13-11-23)37(55)42-26-5-2-22(3-6-26)16-31(33(50)41-27-7-9-28-24(17-27)18-32(36(53)54)49(28)38(56)57)47-15-14-46(34(51)35(47)52)30-19-25(39)4-8-29(30)48-21-40-43-44-48/h2-9,17-19,21,23,31H,10-16,20H2,1H3,(H,41,50)(H,42,55)(H,53,54)(H,56,57)
• InChIKey: WSVFKMCVUSTSDE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 234.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.23
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
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-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid (CID 175282064) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid is COCC1CCN(C(=O)Nc2ccc(CC(C(=O)Nc3ccc4c(c3)cc(C(=O)O)n4C(=O)O)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1.

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

The InChIKey is WSVFKMCVUSTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN10O9/c1-58-20-23-10-12-45(13-11-23)37(55)42-26-5-2-22(3-6-26)16-31(33(50)41-27-7-9-28-24(17-27)18-32(36(53)54)49(28)38(56)57)47-15-14-46(34(51)35(47)52)30-19-25(39)4-8-29(30)48-21-40-43-44-48/h2-9,17-19,21,23,31H,10-16,20H2,1H3,(H,41,50)(H,42,55)(H,53,54)(H,56,57).

What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid has a molecular weight of 813.23 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 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-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175282064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).