[5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C31H35ClN8O8 — CID 70920286

About [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 70920286) has the molecular formula C31H35ClN8O8 and a molecular weight of 683.12 g/mol. Its IUPAC name is [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 70920286
• Molecular Formula: C31H35ClN8O8
• Molecular Weight: 683.12 g/mol
• Exact Mass: 682.23
• IUPAC Name: [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OCc2oc(=O)oc2CCC[C@H](CON)ONO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H35ClN8O8/c1-2-3-11-26-34-28(32)27(30(41)44-18-25-24(46-31(42)47-25)10-6-7-21(17-45-33)48-39-43)40(26)16-19-12-14-20(15-13-19)22-8-4-5-9-23(22)29-35-37-38-36-29/h4-5,8-9,12-15,21,39,43H,2-3,6-7,10-11,16-18,33H2,1H3,(H,35,36,37,38)/t21-/m1/s1
• InChIKey: YUJXJVXXEUEJTJ-OAQYLSRUSA-N
• XLogP: 4.17
• TPSA: 218.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.12
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 70920286) is [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCc2oc(=O)oc2CCC[C@H](CON)ONO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is YUJXJVXXEUEJTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35ClN8O8/c1-2-3-11-26-34-28(32)27(30(41)44-18-25-24(46-31(42)47-25)10-6-7-21(17-45-33)48-39-43)40(26)16-19-12-14-20(15-13-19)22-8-4-5-9-23(22)29-35-37-38-36-29/h4-5,8-9,12-15,21,39,43H,2-3,6-7,10-11,16-18,33H2,1H3,(H,35,36,37,38)/t21-/m1/s1.

What are the key properties of [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 683.12 g/mol, XLogP of 4.17, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4R)-5-aminooxy-4-(hydroxyamino)oxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 70920286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).