[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate

C29H34ClN7O6 — CID 89060533

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate (PubChem CID 89060533) has the molecular formula C29H34ClN7O6 and a molecular weight of 612.09 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate
• PubChem CID: 89060533
• Molecular Formula: C29H34ClN7O6
• Molecular Weight: 612.09 g/mol
• Exact Mass: 611.23
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate
• SMILES: CCCCc1nc(Cl)c(COC(=O)[C@@H]2C[C@H](OC)[C@@H](ON(O)O)C2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H34ClN7O6/c1-3-4-9-26-31-27(30)23(17-42-29(38)20-14-24(41-2)25(15-20)43-37(39)40)36(26)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)28-32-34-35-33-28/h5-8,10-13,20,24-25,39-40H,3-4,9,14-17H2,1-2H3,(H,32,33,34,35)/t20-,24+,25+/m1/s1
• InChIKey: JLJBABKBANQTCH-YNJKOYDBSA-N
• XLogP: 4.62
• TPSA: 160.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate (CID 89060533) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate is CCCCc1nc(Cl)c(COC(=O)[C@@H]2C[C@H](OC)[C@@H](ON(O)O)C2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate?

The InChIKey is JLJBABKBANQTCH-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H34ClN7O6/c1-3-4-9-26-31-27(30)23(17-42-29(38)20-14-24(41-2)25(15-20)43-37(39)40)36(26)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)28-32-34-35-33-28/h5-8,10-13,20,24-25,39-40H,3-4,9,14-17H2,1-2H3,(H,32,33,34,35)/t20-,24+,25+/m1/s1.

What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate has a molecular weight of 612.09 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate is sourced from PubChem (CID 89060533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).