(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H41N3O5S2 — CID 125072984

About (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125072984) has the molecular formula C36H41N3O5S2 and a molecular weight of 659.87 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125072984
• Molecular Formula: C36H41N3O5S2
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.25
• IUPAC Name: (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C36H41N3O5S2/c1-5-44-31-18-16-30(17-19-31)39(46(42,43)33-22-20-32(45-4)21-23-33)26-35(40)38(25-29-14-10-7-11-15-29)34(36(41)37-27(2)3)24-28-12-8-6-9-13-28/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)/t34-/m1/s1
• InChIKey: SGTJMLJNNDCGEE-UUWRZZSWSA-N
• XLogP: 6.17
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125072984) is (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1.

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

The InChIKey is SGTJMLJNNDCGEE-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H41N3O5S2/c1-5-44-31-18-16-30(17-19-31)39(46(42,43)33-22-20-32(45-4)21-23-33)26-35(40)38(25-29-14-10-7-11-15-29)34(36(41)37-27(2)3)24-28-12-8-6-9-13-28/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)/t34-/m1/s1.

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

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 659.87 g/mol, XLogP of 6.17, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125072984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).