(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H40ClN3O5S — CID 125061243

About (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125061243) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125061243
• Molecular Formula: C32H40ClN3O5S
• Molecular Weight: 614.21 g/mol
• Exact Mass: 613.24
• IUPAC Name: (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H40ClN3O5S/c1-7-27(31(38)34-32(4,5)6)35(21-24-13-9-10-14-26(24)33)30(37)22-36(28-15-11-12-16-29(28)41-8-2)42(39,40)25-19-17-23(3)18-20-25/h9-20,27H,7-8,21-22H2,1-6H3,(H,34,38)/t27-/m1/s1
• InChIKey: WOLLFCZNUNFNEW-HHHXNRCGSA-N
• XLogP: 5.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.21
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125061243) is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The InChIKey is WOLLFCZNUNFNEW-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-7-27(31(38)34-32(4,5)6)35(21-24-13-9-10-14-26(24)33)30(37)22-36(28-15-11-12-16-29(28)41-8-2)42(39,40)25-19-17-23(3)18-20-25/h9-20,27H,7-8,21-22H2,1-6H3,(H,34,38)/t27-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125061243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).