1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C33H33N7O9 — CID 46209428

About 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 46209428) has the molecular formula C33H33N7O9 and a molecular weight of 671.67 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 46209428
• Molecular Formula: C33H33N7O9
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.23
• IUPAC Name: 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)[C@@H]3C[C@H](OC)[C@@H](O[N+](=O)[O-])C3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H33N7O9/c1-4-46-33-34-26-11-7-10-25(32(42)48-19(2)47-31(41)22-16-27(45-3)28(17-22)49-40(43)44)29(26)39(33)18-20-12-14-21(15-13-20)23-8-5-6-9-24(23)30-35-37-38-36-30/h5-15,19,22,27-28H,4,16-18H2,1-3H3,(H,35,36,37,38)/t19?,22-,27+,28+/m1/s1
• InChIKey: HZXKIQQNZKYEIV-ISFPMRQPSA-N
• XLogP: 4.38
• TPSA: 195.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 46209428) is 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)[C@@H]3C[C@H](OC)[C@@H](O[N+](=O)[O-])C3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is HZXKIQQNZKYEIV-ISFPMRQPSA-N. The full InChI is InChI=1S/C33H33N7O9/c1-4-46-33-34-26-11-7-10-25(32(42)48-19(2)47-31(41)22-16-27(45-3)28(17-22)49-40(43)44)29(26)39(33)18-20-12-14-21(15-13-20)23-8-5-6-9-24(23)30-35-37-38-36-30/h5-15,19,22,27-28H,4,16-18H2,1-3H3,(H,35,36,37,38)/t19?,22-,27+,28+/m1/s1.

What are the key properties of 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 671.67 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 46209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).