2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H31Cl3N2O2S — CID 133248488

About 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248488) has the molecular formula C30H31Cl3N2O2S and a molecular weight of 590.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133248488
• Molecular Formula: C30H31Cl3N2O2S
• Molecular Weight: 590.02 g/mol
• Exact Mass: 588.12
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H31Cl3N2O2S/c31-24-13-10-22(11-14-24)18-35(29(36)20-38-19-23-12-15-26(32)27(33)16-23)28(17-21-6-2-1-3-7-21)30(37)34-25-8-4-5-9-25/h1-3,6-7,10-16,25,28H,4-5,8-9,17-20H2,(H,34,37)
• InChIKey: VPLJUGYFDJZPBO-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.02
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248488) is 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is VPLJUGYFDJZPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2S/c31-24-13-10-22(11-14-24)18-35(29(36)20-38-19-23-12-15-26(32)27(33)16-23)28(17-21-6-2-1-3-7-21)30(37)34-25-8-4-5-9-25/h1-3,6-7,10-16,25,28H,4-5,8-9,17-20H2,(H,34,37).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 590.02 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).