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

C31H38FN3O5S2 — CID 125083794

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 125083794) has the molecular formula C31H38FN3O5S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 125083794
• Molecular Formula: C31H38FN3O5S2
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.22
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C31H38FN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-12-14-25(32)15-13-24)30(36)21-35(28-10-8-9-11-29(28)40-7-2)42(38,39)27-18-16-26(41-5)17-19-27/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m0/s1
• InChIKey: ICCLQTGRUWQILQ-XZOQPEGZSA-N
• XLogP: 5.47
• 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	615.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 125083794) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(SC)cc1.

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

The InChIKey is ICCLQTGRUWQILQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H38FN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-12-14-25(32)15-13-24)30(36)21-35(28-10-8-9-11-29(28)40-7-2)42(38,39)27-18-16-26(41-5)17-19-27/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 615.79 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125083794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).