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

C35H41N7O10 — CID 58209448

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

1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 58209448) has the molecular formula C35H41N7O10 and a molecular weight of 719.75 g/mol. Its IUPAC name is 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 58209448
• Molecular Formula: C35H41N7O10
• Molecular Weight: 719.75 g/mol
• Exact Mass: 719.29
• IUPAC Name: 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC(=O)NC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H41N7O10/c1-6-9-26-37-30(35(3,4)46)27(42(26)16-20-12-14-21(15-13-20)22-10-7-8-11-23(22)31-38-40-41-39-31)32(43)49-19(2)50-34(45)52-25-18-48-28-24(17-47-29(25)28)51-33(44)36-5/h7-8,10-15,19,24-25,28-29,46H,6,9,16-18H2,1-5H3,(H,36,44)(H,38,39,40,41)/t19?,24-,25-,28+,29+/m1/s1
• InChIKey: ACJKGFHEGPLOPL-BIHSEJMXSA-N
• XLogP: 3.51
• TPSA: 211.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.75
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 58209448) is 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-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-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OC(C)OC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OC(=O)NC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is ACJKGFHEGPLOPL-BIHSEJMXSA-N. The full InChI is InChI=1S/C35H41N7O10/c1-6-9-26-37-30(35(3,4)46)27(42(26)16-20-12-14-21(15-13-20)22-10-7-8-11-23(22)31-38-40-41-39-31)32(43)49-19(2)50-34(45)52-25-18-48-28-24(17-47-29(25)28)51-33(44)36-5/h7-8,10-15,19,24-25,28-29,46H,6,9,16-18H2,1-5H3,(H,36,44)(H,38,39,40,41)/t19?,24-,25-,28+,29+/m1/s1.

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

1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 719.75 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,3aS,6R,6aS)-3-(methylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 58209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).