2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide

C36H42ClN5O6S2 — CID 66562993

About 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide

2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide (PubChem CID 66562993) has the molecular formula C36H42ClN5O6S2 and a molecular weight of 740.35 g/mol. Its IUPAC name is 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide
• PubChem CID: 66562993
• Molecular Formula: C36H42ClN5O6S2
• Molecular Weight: 740.35 g/mol
• Exact Mass: 739.23
• IUPAC Name: 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCNC(=O)N(C)C(=O)C(CS)Cc2ccccc2)cc1
• InChI: InChI=1S/C36H42ClN5O6S2/c1-3-4-14-32-39-34(37)30(23-43)42(32)22-26-15-17-27(18-16-26)29-12-8-9-13-31(29)50(47,48)40-33(44)19-20-38-36(46)41(2)35(45)28(24-49)21-25-10-6-5-7-11-25/h5-13,15-18,28,43,49H,3-4,14,19-24H2,1-2H3,(H,38,46)(H,40,44)
• InChIKey: JZKSQKWNGKZGTA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.35
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide?

The IUPAC name of 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide (CID 66562993) is 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide.

What is the SMILES notation for 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide?

The canonical SMILES for 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCNC(=O)N(C)C(=O)C(CS)Cc2ccccc2)cc1.

What is the InChIKey of 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide?

The InChIKey is JZKSQKWNGKZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O6S2/c1-3-4-14-32-39-34(37)30(23-43)42(32)22-26-15-17-27(18-16-26)29-12-8-9-13-31(29)50(47,48)40-33(44)19-20-38-36(46)41(2)35(45)28(24-49)21-25-10-6-5-7-11-25/h5-13,15-18,28,43,49H,3-4,14,19-24H2,1-2H3,(H,38,46)(H,40,44).

What are the key properties of 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide?

2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 740.35 g/mol, XLogP of 5.24, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 66562993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).