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

C32H41N3O5S2 — CID 125092845

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125092845) has the molecular formula C32H41N3O5S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• PubChem CID: 125092845
• Molecular Formula: C32H41N3O5S2
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.25
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C32H41N3O5S2/c1-7-24(4)33-32(37)25(5)34(21-26-13-11-12-23(3)20-26)31(36)22-35(29-14-9-10-15-30(29)40-8-2)42(38,39)28-18-16-27(41-6)17-19-28/h9-20,24-25H,7-8,21-22H2,1-6H3,(H,33,37)/t24-,25+/m1/s1
• InChIKey: NTNUABPIIBTIJK-RPBOFIJWSA-N
• XLogP: 5.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125092845) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(SC)cc1.

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

The InChIKey is NTNUABPIIBTIJK-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H41N3O5S2/c1-7-24(4)33-32(37)25(5)34(21-26-13-11-12-23(3)20-26)31(36)22-35(29-14-9-10-15-30(29)40-8-2)42(38,39)28-18-16-27(41-6)17-19-28/h9-20,24-25H,7-8,21-22H2,1-6H3,(H,33,37)/t24-,25+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 611.83 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125092845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).