(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H38N2O2S — CID 100677869

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100677869) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 100677869
• Molecular Formula: C27H38N2O2S
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.27
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1
• InChI: InChI=1S/C27H38N2O2S/c1-7-22(6)28-27(31)25(8-2)29(16-23-11-9-19(3)10-12-23)26(30)18-32-17-24-14-20(4)13-21(5)15-24/h9-15,22,25H,7-8,16-18H2,1-6H3,(H,28,31)/t22-,25-/m1/s1
• InChIKey: ZVUNXRDPOMZCKK-RCZVLFRGSA-N
• XLogP: 5.57
• 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	454.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100677869) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is ZVUNXRDPOMZCKK-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-7-22(6)28-27(31)25(8-2)29(16-23-11-9-19(3)10-12-23)26(30)18-32-17-24-14-20(4)13-21(5)15-24/h9-15,22,25H,7-8,16-18H2,1-6H3,(H,28,31)/t22-,25-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 454.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100677869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).