[(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C27H33ClN8O8 — CID 89264245

About [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89264245) has the molecular formula C27H33ClN8O8 and a molecular weight of 633.06 g/mol. Its IUPAC name is [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89264245
• Molecular Formula: C27H33ClN8O8
• Molecular Weight: 633.06 g/mol
• Exact Mass: 632.21
• IUPAC Name: [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OCCC[C@H](CON(O)O)ON(O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H33ClN8O8/c1-2-3-10-23-29-25(28)24(27(37)42-15-6-7-20(44-36(40)41)17-43-35(38)39)34(23)16-18-11-13-19(14-12-18)21-8-4-5-9-22(21)26-30-32-33-31-26/h4-5,8-9,11-14,20,38-41H,2-3,6-7,10,15-17H2,1H3,(H,30,31,32,33)/t20-/m1/s1
• InChIKey: ZIZWIFBGYHNWOH-HXUWFJFHSA-N
• XLogP: 4.10
• TPSA: 204.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.06
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89264245) is [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCCC[C@H](CON(O)O)ON(O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is ZIZWIFBGYHNWOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33ClN8O8/c1-2-3-10-23-29-25(28)24(27(37)42-15-6-7-20(44-36(40)41)17-43-35(38)39)34(23)16-18-11-13-19(14-12-18)21-8-4-5-9-22(21)26-30-32-33-31-26/h4-5,8-9,11-14,20,38-41H,2-3,6-7,10,15-17H2,1H3,(H,30,31,32,33)/t20-/m1/s1.

What are the key properties of [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 633.06 g/mol, XLogP of 4.10, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4,5-bis[(dihydroxyamino)oxy]pentyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89264245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).