(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

C27H29ClN2O2S — CID 100700705

About (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100700705) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100700705
• Molecular Formula: C27H29ClN2O2S
• Molecular Weight: 481.06 g/mol
• Exact Mass: 480.16
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C27H29ClN2O2S/c1-20-9-6-7-13-23(20)18-33-19-26(31)30(17-22-12-8-14-24(28)15-22)25(27(32)29-2)16-21-10-4-3-5-11-21/h3-15,25H,16-19H2,1-2H3,(H,29,32)/t25-/m0/s1
• InChIKey: PUJCVZPSBRVBBP-VWLOTQADSA-N
• XLogP: 5.27
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100700705) is (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1C.

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

The InChIKey is PUJCVZPSBRVBBP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c1-20-9-6-7-13-23(20)18-33-19-26(31)30(17-22-12-8-14-24(28)15-22)25(27(32)29-2)16-21-10-4-3-5-11-21/h3-15,25H,16-19H2,1-2H3,(H,29,32)/t25-/m0/s1.

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

(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 481.06 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100700705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).