(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C38H45N3O4S — CID 125109791

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125109791) has the molecular formula C38H45N3O4S and a molecular weight of 639.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125109791
• Molecular Formula: C38H45N3O4S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.31
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C38H45N3O4S/c1-7-31(6)39-38(43)36(24-32-11-9-8-10-12-32)40(25-33-17-13-27(2)14-18-33)37(42)26-41(34-22-29(4)21-30(5)23-34)46(44,45)35-19-15-28(3)16-20-35/h8-23,31,36H,7,24-26H2,1-6H3,(H,39,43)/t31-,36-/m0/s1
• InChIKey: SCVFDBIBVAJOAE-NWWLCHBLSA-N
• XLogP: 6.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125109791) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is SCVFDBIBVAJOAE-NWWLCHBLSA-N. The full InChI is InChI=1S/C38H45N3O4S/c1-7-31(6)39-38(43)36(24-32-11-9-8-10-12-32)40(25-33-17-13-27(2)14-18-33)37(42)26-41(34-22-29(4)21-30(5)23-34)46(44,45)35-19-15-28(3)16-20-35/h8-23,31,36H,7,24-26H2,1-6H3,(H,39,43)/t31-,36-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 639.86 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125109791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).