(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

C25H32Cl2N2O2S — CID 100725026

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100725026) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 100725026
• Molecular Formula: C25H32Cl2N2O2S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 494.16
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1
• InChI: InChI=1S/C25H32Cl2N2O2S/c1-5-18(4)28-25(31)23(6-2)29(14-20-10-11-21(26)13-22(20)27)24(30)16-32-15-19-9-7-8-17(3)12-19/h7-13,18,23H,5-6,14-16H2,1-4H3,(H,28,31)/t18-,23+/m1/s1
• InChIKey: QCBHQSNBAFKZIT-JPYJTQIMSA-N
• XLogP: 6.26
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100725026) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(C)c1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?

The InChIKey is QCBHQSNBAFKZIT-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-5-18(4)28-25(31)23(6-2)29(14-20-10-11-21(26)13-22(20)27)24(30)16-32-15-19-9-7-8-17(3)12-19/h7-13,18,23H,5-6,14-16H2,1-4H3,(H,28,31)/t18-,23+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 495.52 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100725026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).