1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

C33H39N7O6 — CID 69130834

About 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 69130834) has the molecular formula C33H39N7O6 and a molecular weight of 629.72 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 69130834
• Molecular Formula: C33H39N7O6
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.30
• IUPAC Name: 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(N(C)C(=O)C=C(C)C)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C33H39N7O6/c1-7-9-15-27-34-31(39(6)28(41)18-21(3)4)29(32(42)45-22(5)46-33(43)44-8-2)40(27)20-23-16-17-25(24-13-11-10-12-14-24)26(19-23)30-35-37-38-36-30/h10-14,16-19,22H,7-9,15,20H2,1-6H3,(H,35,36,37,38)
• InChIKey: GNTGNNBYYPTBMH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 154.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (CID 69130834) is 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(N(C)C(=O)C=C(C)C)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is GNTGNNBYYPTBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O6/c1-7-9-15-27-34-31(39(6)28(41)18-21(3)4)29(32(42)45-22(5)46-33(43)44-8-2)40(27)20-23-16-17-25(24-13-11-10-12-14-24)26(19-23)30-35-37-38-36-30/h10-14,16-19,22H,7-9,15,20H2,1-6H3,(H,35,36,37,38).

What are the key properties of 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 629.72 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 2-butyl-5-[methyl(3-methylbut-2-enoyl)amino]-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 69130834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).