4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate

C33H36N8O7 — CID 89152105

About 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate

4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 89152105) has the molecular formula C33H36N8O7 and a molecular weight of 656.70 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 89152105
• Molecular Formula: C33H36N8O7
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.27
• IUPAC Name: 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)N3CCC[C@H]3C(=O)OCCCCON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H36N8O7/c1-2-46-33-34-27-12-7-11-26(31(42)39-18-8-13-28(39)32(43)47-19-5-6-20-48-41(44)45)29(27)40(33)21-22-14-16-23(17-15-22)24-9-3-4-10-25(24)30-35-37-38-36-30/h3-4,7,9-12,14-17,28,44-45H,2,5-6,8,13,18-21H2,1H3,(H,35,36,37,38)/t28-/m0/s1
• InChIKey: YKQVVXXJOSDKDY-NDEPHWFRSA-N
• XLogP: 4.27
• TPSA: 181.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 89152105) is 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate is CCOc1nc2cccc(C(=O)N3CCC[C@H]3C(=O)OCCCCON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is YKQVVXXJOSDKDY-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36N8O7/c1-2-46-33-34-27-12-7-11-26(31(42)39-18-8-13-28(39)32(43)47-19-5-6-20-48-41(44)45)29(27)40(33)21-22-14-16-23(17-15-22)24-9-3-4-10-25(24)30-35-37-38-36-30/h3-4,7,9-12,14-17,28,44-45H,2,5-6,8,13,18-21H2,1H3,(H,35,36,37,38)/t28-/m0/s1.

What are the key properties of 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?

4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 656.70 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl (2S)-1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89152105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).