[(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate

C33H41ClN8O7 — CID 143854145

About [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate

[(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate (PubChem CID 143854145) has the molecular formula C33H41ClN8O7 and a molecular weight of 697.19 g/mol. Its IUPAC name is [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate
• PubChem CID: 143854145
• Molecular Formula: C33H41ClN8O7
• Molecular Weight: 697.19 g/mol
• Exact Mass: 696.28
• IUPAC Name: [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate
• SMILES: CCCCc1nc(Cl)c(COC(=O)N[C@H](COC(=O)CCCO[N+](=O)[O-])CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H41ClN8O7/c1-4-5-11-29-36-31(34)28(21-48-33(44)35-25(18-22(2)3)20-47-30(43)12-8-17-49-42(45)46)41(29)19-23-13-15-24(16-14-23)26-9-6-7-10-27(26)32-37-39-40-38-32/h6-7,9-10,13-16,22,25H,4-5,8,11-12,17-21H2,1-3H3,(H,35,44)(H,37,38,39,40)/t25-/m0/s1
• InChIKey: OKNIKWLBTKDTRH-VWLOTQADSA-N
• XLogP: 5.95
• TPSA: 189.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.19
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate?

The IUPAC name of [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate (CID 143854145) is [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate.

What is the SMILES notation for [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate?

The canonical SMILES for [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate is CCCCc1nc(Cl)c(COC(=O)N[C@H](COC(=O)CCCO[N+](=O)[O-])CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate?

The InChIKey is OKNIKWLBTKDTRH-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41ClN8O7/c1-4-5-11-29-36-31(34)28(21-48-33(44)35-25(18-22(2)3)20-47-30(43)12-8-17-49-42(45)46)41(29)19-23-13-15-24(16-14-23)26-9-6-7-10-27(26)32-37-39-40-38-32/h6-7,9-10,13-16,22,25H,4-5,8,11-12,17-21H2,1-3H3,(H,35,44)(H,37,38,39,40)/t25-/m0/s1.

What are the key properties of [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate?

[(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate has a molecular weight of 697.19 g/mol, XLogP of 5.95, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methoxycarbonylamino]-4-methylpentyl] 4-nitrooxybutanoate is sourced from PubChem (CID 143854145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).