(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C33H43N3O5S2 — CID 100671111

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100671111) has the molecular formula C33H43N3O5S2 and a molecular weight of 625.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• PubChem CID: 100671111
• Molecular Formula: C33H43N3O5S2
• Molecular Weight: 625.86 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C33H43N3O5S2/c1-7-25(5)34-33(38)31(8-2)35(22-26-12-10-11-24(4)21-26)32(37)23-36(27-13-15-28(16-14-27)41-9-3)43(39,40)30-19-17-29(42-6)18-20-30/h10-21,25,31H,7-9,22-23H2,1-6H3,(H,34,38)/t25-,31-/m0/s1
• InChIKey: UJZHPHKMOADHJY-FKAPRUDGSA-N
• XLogP: 6.03
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100671111) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

The InChIKey is UJZHPHKMOADHJY-FKAPRUDGSA-N. The full InChI is InChI=1S/C33H43N3O5S2/c1-7-25(5)34-33(38)31(8-2)35(22-26-12-10-11-24(4)21-26)32(37)23-36(27-13-15-28(16-14-27)41-9-3)43(39,40)30-19-17-29(42-6)18-20-30/h10-21,25,31H,7-9,22-23H2,1-6H3,(H,34,38)/t25-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 625.86 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).