2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C28H32ClN7O8 — CID 70324859

About 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 70324859) has the molecular formula C28H32ClN7O8 and a molecular weight of 630.06 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 70324859
• Molecular Formula: C28H32ClN7O8
• Molecular Weight: 630.06 g/mol
• Exact Mass: 629.20
• IUPAC Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCON(O)O)n2)cc1
• InChI: InChI=1S/C28H32ClN7O8/c1-3-4-10-23-30-25(29)24(27(37)38)34(23)17-19-11-13-20(14-12-19)21-8-5-6-9-22(21)26-31-33-35(32-26)18(2)44-28(39)42-15-7-16-43-36(40)41/h5-6,8-9,11-14,18,40-41H,3-4,7,10,15-17H2,1-2H3,(H,37,38)
• InChIKey: VZBGJIWPKPZMLT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 187.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 70324859) is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCON(O)O)n2)cc1.

What is the InChIKey of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is VZBGJIWPKPZMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O8/c1-3-4-10-23-30-25(29)24(27(37)38)34(23)17-19-11-13-20(14-12-19)21-8-5-6-9-22(21)26-31-33-35(32-26)18(2)44-28(39)42-15-7-16-43-36(40)41/h5-6,8-9,11-14,18,40-41H,3-4,7,10,15-17H2,1-2H3,(H,37,38).

What are the key properties of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 630.06 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).