(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H40ClN3O5S2 — CID 100504268

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100504268) has the molecular formula C36H40ClN3O5S2 and a molecular weight of 694.32 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100504268
• Molecular Formula: C36H40ClN3O5S2
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.21
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C36H40ClN3O5S2/c1-5-45-34-14-10-9-13-32(34)40(47(43,44)31-21-19-30(46-4)20-22-31)25-35(41)39(24-28-15-17-29(37)18-16-28)33(36(42)38-26(2)3)23-27-11-7-6-8-12-27/h6-22,26,33H,5,23-25H2,1-4H3,(H,38,42)/t33-/m0/s1
• InChIKey: DYFYLHBRKJSCTK-XIFFEERXSA-N
• XLogP: 6.82
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100504268) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(SC)cc1.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is DYFYLHBRKJSCTK-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40ClN3O5S2/c1-5-45-34-14-10-9-13-32(34)40(47(43,44)31-21-19-30(46-4)20-22-31)25-35(41)39(24-28-15-17-29(37)18-16-28)33(36(42)38-26(2)3)23-27-11-7-6-8-12-27/h6-22,26,33H,5,23-25H2,1-4H3,(H,38,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 694.32 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100504268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).