(2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H38ClN3O5S — CID 125085937

About (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125085937) has the molecular formula C35H38ClN3O5S and a molecular weight of 648.23 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125085937
• Molecular Formula: C35H38ClN3O5S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.22
• IUPAC Name: (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H38ClN3O5S/c1-26(2)23-37-35(41)33(22-27-10-6-4-7-11-27)38(24-28-12-8-5-9-13-28)34(40)25-39(30-16-14-29(36)15-17-30)45(42,43)32-20-18-31(44-3)19-21-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)/t33-/m1/s1
• InChIKey: PTPJSWJSVGHPIU-MGBGTMOVSA-N
• XLogP: 5.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125085937) is (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is PTPJSWJSVGHPIU-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H38ClN3O5S/c1-26(2)23-37-35(41)33(22-27-10-6-4-7-11-27)38(24-28-12-8-5-9-13-28)34(40)25-39(30-16-14-29(36)15-17-30)45(42,43)32-20-18-31(44-3)19-21-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)/t33-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 648.23 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).