2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide

C31H36ClN3O4S — CID 133149210

About 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide

2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 133149210) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
• PubChem CID: 133149210
• Molecular Formula: C31H36ClN3O4S
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
• SMILES: Cc1ccc(CNC(=O)C(C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
• InChI: InChI=1S/C31H36ClN3O4S/c1-23-5-7-26(8-6-23)21-33-31(37)24(2)35(22-27-9-14-28(32)15-10-27)30(36)18-13-25-11-16-29(17-12-25)40(38,39)34-19-3-4-20-34/h5-12,14-17,24H,3-4,13,18-22H2,1-2H3,(H,33,37)
• InChIKey: ZGTRAULPVHHADS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide (CID 133149210) is 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)C(C)N(Cc2ccc(Cl)cc2)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide?

The InChIKey is ZGTRAULPVHHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-23-5-7-26(8-6-23)21-33-31(37)24(2)35(22-27-9-14-28(32)15-10-27)30(36)18-13-25-11-16-29(17-12-25)40(38,39)34-19-3-4-20-34/h5-12,14-17,24H,3-4,13,18-22H2,1-2H3,(H,33,37).

What are the key properties of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide?

2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 582.17 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 133149210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).