[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate

C29H36ClN7O7 — CID 70324653

About [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate

[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate (PubChem CID 70324653) has the molecular formula C29H36ClN7O7 and a molecular weight of 630.10 g/mol. Its IUPAC name is [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate.

Molecular Properties

• Compound Name: [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate
• PubChem CID: 70324653
• Molecular Formula: C29H36ClN7O7
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.24
• IUPAC Name: [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCCCON(O)O)n2)cc1
• InChI: InChI=1S/C29H36ClN7O7/c1-2-3-11-26-31-27(30)25(19-38)35(26)18-21-12-14-22(15-13-21)23-9-5-6-10-24(23)28-32-34-36(33-28)20-43-29(39)42-16-7-4-8-17-44-37(40)41/h5-6,9-10,12-15,38,40-41H,2-4,7-8,11,16-20H2,1H3
• InChIKey: ZOTSJFLUOYHJRK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 170.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	5.03
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 [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate?

The IUPAC name of [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate (CID 70324653) is [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate.

What is the SMILES notation for [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate?

The canonical SMILES for [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn(COC(=O)OCCCCCON(O)O)n2)cc1.

What is the InChIKey of [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate?

The InChIKey is ZOTSJFLUOYHJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O7/c1-2-3-11-26-31-27(30)25(19-38)35(26)18-21-12-14-22(15-13-21)23-9-5-6-10-24(23)28-32-34-36(33-28)20-43-29(39)42-16-7-4-8-17-44-37(40)41/h5-6,9-10,12-15,38,40-41H,2-4,7-8,11,16-20H2,1H3.

What are the key properties of [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate?

[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate has a molecular weight of 630.10 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]methyl 5-(dihydroxyamino)oxypentyl carbonate is sourced from PubChem (CID 70324653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).