(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide

C24H29Cl2FN2O2S — CID 100742172

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100742172) has the molecular formula C24H29Cl2FN2O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 100742172
• Molecular Formula: C24H29Cl2FN2O2S
• Molecular Weight: 499.48 g/mol
• Exact Mass: 498.13
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F
• InChI: InChI=1S/C24H29Cl2FN2O2S/c1-4-16(3)28-24(31)22(5-2)29(13-18-19(25)10-8-11-20(18)26)23(30)15-32-14-17-9-6-7-12-21(17)27/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,28,31)/t16-,22+/m0/s1
• InChIKey: MWQBKASFQSIITN-KSFYIVLOSA-N
• XLogP: 6.09
• 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	499.48
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100742172) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1F.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The InChIKey is MWQBKASFQSIITN-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O2S/c1-4-16(3)28-24(31)22(5-2)29(13-18-19(25)10-8-11-20(18)26)23(30)15-32-14-17-9-6-7-12-21(17)27/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,28,31)/t16-,22+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 499.48 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100742172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).