4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate

C34H43ClN8O7 — CID 58165177

About 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate

4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate (PubChem CID 58165177) has the molecular formula C34H43ClN8O7 and a molecular weight of 711.22 g/mol. Its IUPAC name is 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate.

Molecular Properties

• Compound Name: 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate
• PubChem CID: 58165177
• Molecular Formula: C34H43ClN8O7
• Molecular Weight: 711.22 g/mol
• Exact Mass: 710.29
• IUPAC Name: 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate
• SMILES: CCCCc1nc(Cl)c(COC(=O)C[C@@H](CCCCN)C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H43ClN8O7/c1-2-3-13-30-37-32(35)29(23-49-31(44)21-26(10-6-7-18-36)34(45)48-19-8-9-20-50-43(46)47)42(30)22-24-14-16-25(17-15-24)27-11-4-5-12-28(27)33-38-40-41-39-33/h4-5,11-12,14-17,26H,2-3,6-10,13,18-23,36H2,1H3,(H,38,39,40,41)/t26-/m1/s1
• InChIKey: IONGHNNDAORZPI-AREMUKBSSA-N
• XLogP: 5.48
• TPSA: 203.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.22
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate?

The IUPAC name of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate (CID 58165177) is 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate.

What is the SMILES notation for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate?

The canonical SMILES for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate is CCCCc1nc(Cl)c(COC(=O)C[C@@H](CCCCN)C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate?

The InChIKey is IONGHNNDAORZPI-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43ClN8O7/c1-2-3-13-30-37-32(35)29(23-49-31(44)21-26(10-6-7-18-36)34(45)48-19-8-9-20-50-43(46)47)42(30)22-24-14-16-25(17-15-24)27-11-4-5-12-28(27)33-38-40-41-39-33/h4-5,11-12,14-17,26H,2-3,6-10,13,18-23,36H2,1H3,(H,38,39,40,41)/t26-/m1/s1.

What are the key properties of 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate?

4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate has a molecular weight of 711.22 g/mol, XLogP of 5.48, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) (2R)-2-(4-aminobutyl)butanedioate is sourced from PubChem (CID 58165177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).