(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40ClN3O4S2 — CID 125074608

About (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125074608) has the molecular formula C36H40ClN3O4S2 and a molecular weight of 678.32 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125074608
• Molecular Formula: C36H40ClN3O4S2
• Molecular Weight: 678.32 g/mol
• Exact Mass: 677.21
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H40ClN3O4S2/c1-26(2)23-38-36(42)34(22-28-10-6-5-7-11-28)39(24-29-12-8-9-13-33(29)37)35(41)25-40(30-16-14-27(3)15-17-30)46(43,44)32-20-18-31(45-4)19-21-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1
• InChIKey: AZROPSAVJLVPPX-UUWRZZSWSA-N
• XLogP: 6.98
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.32
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125074608) is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is AZROPSAVJLVPPX-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H40ClN3O4S2/c1-26(2)23-38-36(42)34(22-28-10-6-5-7-11-28)39(24-29-12-8-9-13-33(29)37)35(41)25-40(30-16-14-27(3)15-17-30)46(43,44)32-20-18-31(45-4)19-21-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)/t34-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 678.32 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125074608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).