(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide

C26H32F2N2O2S — CID 100568776

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100568776) has the molecular formula C26H32F2N2O2S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 100568776
• Molecular Formula: C26H32F2N2O2S
• Molecular Weight: 474.62 g/mol
• Exact Mass: 474.22
• IUPAC Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F
• InChI: InChI=1S/C26H32F2N2O2S/c1-2-24(26(32)29-22-9-4-3-5-10-22)30(16-19-12-14-21(27)15-13-19)25(31)18-33-17-20-8-6-7-11-23(20)28/h6-8,11-15,22,24H,2-5,9-10,16-18H2,1H3,(H,29,32)/t24-/m0/s1
• InChIKey: PGMJOGIKWKKAMC-DEOSSOPVSA-N
• XLogP: 5.45
• 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	474.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100568776) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1F.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The InChIKey is PGMJOGIKWKKAMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32F2N2O2S/c1-2-24(26(32)29-22-9-4-3-5-10-22)30(16-19-12-14-21(27)15-13-19)25(31)18-33-17-20-8-6-7-11-23(20)28/h6-8,11-15,22,24H,2-5,9-10,16-18H2,1H3,(H,29,32)/t24-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 474.62 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100568776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).