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

C31H33Cl3N2O2S — CID 100605718

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100605718) has the molecular formula C31H33Cl3N2O2S and a molecular weight of 604.04 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100605718
• Molecular Formula: C31H33Cl3N2O2S
• Molecular Weight: 604.04 g/mol
• Exact Mass: 602.13
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H33Cl3N2O2S/c32-25-14-11-23(12-15-25)19-36(30(37)21-39-20-24-13-16-27(33)28(34)17-24)29(18-22-7-3-1-4-8-22)31(38)35-26-9-5-2-6-10-26/h1,3-4,7-8,11-17,26,29H,2,5-6,9-10,18-21H2,(H,35,38)/t29-/m0/s1
• InChIKey: DFCBQSMNKQOKGD-LJAQVGFWSA-N
• XLogP: 7.97
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.04
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100605718) is (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is DFCBQSMNKQOKGD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33Cl3N2O2S/c32-25-14-11-23(12-15-25)19-36(30(37)21-39-20-24-13-16-27(33)28(34)17-24)29(18-22-7-3-1-4-8-22)31(38)35-26-9-5-2-6-10-26/h1,3-4,7-8,11-17,26,29H,2,5-6,9-10,18-21H2,(H,35,38)/t29-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 604.04 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100605718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).