4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate

C97H113Cl3N22O26 — CID 123754997

About 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate

4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate (PubChem CID 123754997) has the molecular formula C97H113Cl3N22O26 and a molecular weight of 2109.46 g/mol. Its IUPAC name is 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate.

Molecular Properties

• Compound Name: 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate
• PubChem CID: 123754997
• Molecular Formula: C97H113Cl3N22O26
• Molecular Weight: 2109.46 g/mol
• Exact Mass: 2106.73
• IUPAC Name: 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate
• SMILES: CCCCc1nc(Cl)c(COC(=O)CC(CCCCN)C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCCc1nc(Cl)c(COC(=O)CC(COC(=O)CCCO[N+](=O)[O-])C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCCc1nc(Cl)c(COC(=O)CC(COC(=O)OCCCCO[N+](=O)[O-])C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H43ClN8O7.C32H36ClN7O10.C31H34ClN7O9/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;1-2-3-10-27-34-29(33)26(20-48-28(41)17-23(31(42)43)19-49-32(44)47-15-6-7-16-50-40(45)46)39(27)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)30-35-37-38-36-30;1-2-3-9-26-33-29(32)25(19-47-28(41)16-22(31(42)43)18-46-27(40)10-6-15-48-39(44)45)38(26)17-20-11-13-21(14-12-20)23-7-4-5-8-24(23)30-34-36-37-35-30/h4-5,11-12,14-17,26H,2-3,6-10,13,18-23,36H2,1H3,(H,38,39,40,41);4-5,8-9,11-14,23H,2-3,6-7,10,15-20H2,1H3,(H,42,43)(H,35,36,37,38);4-5,7-8,11-14,22H,2-3,6,9-10,15-19H2,1H3,(H,42,43)(H,34,35,36,37)
• InChIKey: RXBAAHYUSGRVRX-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 641.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 61
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.46
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate?

The IUPAC name of 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate (CID 123754997) is 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate.

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

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

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

The InChIKey is RXBAAHYUSGRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN8O7.C32H36ClN7O10.C31H34ClN7O9/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;1-2-3-10-27-34-29(33)26(20-48-28(41)17-23(31(42)43)19-49-32(44)47-15-6-7-16-50-40(45)46)39(27)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)30-35-37-38-36-30;1-2-3-9-26-33-29(32)25(19-47-28(41)16-22(31(42)43)18-46-27(40)10-6-15-48-39(44)45)38(26)17-20-11-13-21(14-12-20)23-7-4-5-8-24(23)30-34-36-37-35-30/h4-5,11-12,14-17,26H,2-3,6-10,13,18-23,36H2,1H3,(H,38,39,40,41);4-5,8-9,11-14,23H,2-3,6-7,10,15-20H2,1H3,(H,42,43)(H,35,36,37,38);4-5,7-8,11-14,22H,2-3,6,9-10,15-19H2,1H3,(H,42,43)(H,34,35,36,37).

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

4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate has a molecular weight of 2109.46 g/mol, XLogP of 14.98, 61 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutanoyloxymethyl)-4-oxobutanoic acid;4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxy]-2-(4-nitrooxybutoxycarbonyloxymethyl)-4-oxobutanoic acid;4-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 1-O-(4-nitrooxybutyl) 2-(4-aminobutyl)butanedioate is sourced from PubChem (CID 123754997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).