1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C32H34ClN7O9 — CID 143907509

About 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 143907509) has the molecular formula C32H34ClN7O9 and a molecular weight of 696.12 g/mol. Its IUPAC name is 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 143907509
• Molecular Formula: C32H34ClN7O9
• Molecular Weight: 696.12 g/mol
• Exact Mass: 695.21
• IUPAC Name: 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC(N)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H34ClN7O9/c1-3-4-9-24-35-28(33)25(30(41)46-17(2)47-32(43)49-23-16-45-26-22(48-31(34)42)15-44-27(23)26)40(24)14-18-10-12-19(13-11-18)20-7-5-6-8-21(20)29-36-38-39-37-29/h5-8,10-13,17,22-23,26-27H,3-4,9,14-16H2,1-2H3,(H2,34,42)(H,36,37,38,39)/t17?,22-,23-,26+,27+/m1/s1
• InChIKey: BALDKZYGNUBQJZ-CZJVIGCUSA-N
• XLogP: 4.06
• TPSA: 204.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.12
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 143907509) is 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC(N)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is BALDKZYGNUBQJZ-CZJVIGCUSA-N. The full InChI is InChI=1S/C32H34ClN7O9/c1-3-4-9-24-35-28(33)25(30(41)46-17(2)47-32(43)49-23-16-45-26-22(48-31(34)42)15-44-27(23)26)40(24)14-18-10-12-19(13-11-18)20-7-5-6-8-21(20)29-36-38-39-37-29/h5-8,10-13,17,22-23,26-27H,3-4,9,14-16H2,1-2H3,(H2,34,42)(H,36,37,38,39)/t17?,22-,23-,26+,27+/m1/s1.

What are the key properties of 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 696.12 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,3aS,6R,6aS)-3-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 143907509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).