bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate

C37H45N9O12 — CID 89152099

About bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate

bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate (PubChem CID 89152099) has the molecular formula C37H45N9O12 and a molecular weight of 807.82 g/mol. Its IUPAC name is bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate
• PubChem CID: 89152099
• Molecular Formula: C37H45N9O12
• Molecular Weight: 807.82 g/mol
• Exact Mass: 807.32
• IUPAC Name: bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate
• SMILES: CCOc1nc2cccc(C(=O)NC(CCC(=O)OCCCCON(O)O)C(=O)OCCCCON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C37H45N9O12/c1-2-54-37-39-30-13-9-12-29(33(30)44(37)24-25-14-16-26(17-15-25)27-10-3-4-11-28(27)34-40-42-43-41-34)35(48)38-31(36(49)56-21-6-8-23-58-46(52)53)18-19-32(47)55-20-5-7-22-57-45(50)51/h3-4,9-17,31,50-53H,2,5-8,18-24H2,1H3,(H,38,48)(H,40,41,42,43)
• InChIKey: UPICGTBPDOEAEN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 269.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.82
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate?

The IUPAC name of bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate (CID 89152099) is bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate.

What is the SMILES notation for bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate?

The canonical SMILES for bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate is CCOc1nc2cccc(C(=O)NC(CCC(=O)OCCCCON(O)O)C(=O)OCCCCON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate?

The InChIKey is UPICGTBPDOEAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O12/c1-2-54-37-39-30-13-9-12-29(33(30)44(37)24-25-14-16-26(17-15-25)27-10-3-4-11-28(27)34-40-42-43-41-34)35(48)38-31(36(49)56-21-6-8-23-58-46(52)53)18-19-32(47)55-20-5-7-22-57-45(50)51/h3-4,9-17,31,50-53H,2,5-8,18-24H2,1H3,(H,38,48)(H,40,41,42,43).

What are the key properties of bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate?

bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate has a molecular weight of 807.82 g/mol, XLogP of 3.88, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(dihydroxyamino)oxybutyl] 2-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]amino]pentanedioate is sourced from PubChem (CID 89152099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).