[5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C33H36N8O12 — CID 44815077

About [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 44815077) has the molecular formula C33H36N8O12 and a molecular weight of 736.70 g/mol. Its IUPAC name is [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 44815077
• Molecular Formula: C33H36N8O12
• Molecular Weight: 736.70 g/mol
• Exact Mass: 736.25
• IUPAC Name: [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 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)OCc2oc(=O)oc2CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H36N8O12/c1-4-8-27-34-29(33(2,3)44)28(39(27)17-20-13-15-21(16-14-20)23-10-5-6-11-24(23)30-35-37-38-36-30)31(42)49-19-26-25(51-32(43)52-26)12-7-9-22(53-41(47)48)18-50-40(45)46/h5-6,10-11,13-16,22,44H,4,7-9,12,17-19H2,1-3H3,(H,35,36,37,38)/t22-/m1/s1
• InChIKey: WYGFHHXNMJFUJA-JOCHJYFZSA-N
• XLogP: 3.97
• TPSA: 266.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 44815077) is [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 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 [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 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)OCc2oc(=O)oc2CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is WYGFHHXNMJFUJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36N8O12/c1-4-8-27-34-29(33(2,3)44)28(39(27)17-20-13-15-21(16-14-20)23-10-5-6-11-24(23)30-35-37-38-36-30)31(42)49-19-26-25(51-32(43)52-26)12-7-9-22(53-41(47)48)18-50-40(45)46/h5-6,10-11,13-16,22,44H,4,7-9,12,17-19H2,1-3H3,(H,35,36,37,38)/t22-/m1/s1.

What are the key properties of [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 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 736.70 g/mol, XLogP of 3.97, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 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 44815077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).