(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C28H32ClN3O5S — CID 125046420

About (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125046420) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125046420
• Molecular Formula: C28H32ClN3O5S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.18
• IUPAC Name: (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1
• InChI: InChI=1S/C28H32ClN3O5S/c1-31(38(3,35)36)20-27(33)32(19-22-13-15-24(37-2)16-14-22)26(17-21-9-5-4-6-10-21)28(34)30-18-23-11-7-8-12-25(23)29/h4-16,26H,17-20H2,1-3H3,(H,30,34)/t26-/m1/s1
• InChIKey: HTHWLTPTMHBUHU-AREMUKBSSA-N
• XLogP: 3.50
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125046420) is (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1.

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

The InChIKey is HTHWLTPTMHBUHU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-31(38(3,35)36)20-27(33)32(19-22-13-15-24(37-2)16-14-22)26(17-21-9-5-4-6-10-21)28(34)30-18-23-11-7-8-12-25(23)29/h4-16,26H,17-20H2,1-3H3,(H,30,34)/t26-/m1/s1.

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

(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 558.10 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125046420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).