2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid

C32H31ClN8O6 — CID 68642033

About 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid

2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid (PubChem CID 68642033) has the molecular formula C32H31ClN8O6 and a molecular weight of 659.10 g/mol. Its IUPAC name is 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid
• PubChem CID: 68642033
• Molecular Formula: C32H31ClN8O6
• Molecular Weight: 659.10 g/mol
• Exact Mass: 658.21
• IUPAC Name: 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)NC(Cc2ccc(CO[N+](=O)[O-])cc2)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H31ClN8O6/c1-2-3-8-27-35-29(33)28(31(42)34-26(32(43)44)17-20-9-11-22(12-10-20)19-47-41(45)46)40(27)18-21-13-15-23(16-14-21)24-6-4-5-7-25(24)30-36-38-39-37-30/h4-7,9-16,26H,2-3,8,17-19H2,1H3,(H,34,42)(H,43,44)(H,36,37,38,39)
• InChIKey: TVJKZHVMVZMQSK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 191.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid?

The IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid (CID 68642033) is 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid is CCCCc1nc(Cl)c(C(=O)NC(Cc2ccc(CO[N+](=O)[O-])cc2)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid?

The InChIKey is TVJKZHVMVZMQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN8O6/c1-2-3-8-27-35-29(33)28(31(42)34-26(32(43)44)17-20-9-11-22(12-10-20)19-47-41(45)46)40(27)18-21-13-15-23(16-14-21)24-6-4-5-7-25(24)30-36-38-39-37-30/h4-7,9-16,26H,2-3,8,17-19H2,1H3,(H,34,42)(H,43,44)(H,36,37,38,39).

What are the key properties of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid?

2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid has a molecular weight of 659.10 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 68642033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).