(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35ClFN3O4S — CID 125088962

About (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125088962) has the molecular formula C31H35ClFN3O4S and a molecular weight of 600.16 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125088962
• Molecular Formula: C31H35ClFN3O4S
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(F)c1
• InChI: InChI=1S/C31H35ClFN3O4S/c1-41(39,40)36(28-17-9-14-26(33)20-28)22-30(37)35(21-24-12-8-13-25(32)18-24)29(19-23-10-4-2-5-11-23)31(38)34-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,20,27,29H,3,6-7,15-16,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
• InChIKey: XLPJJBNELHTMQH-GDLZYMKVSA-N
• XLogP: 5.33
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125088962) is (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(F)c1.

What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is XLPJJBNELHTMQH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35ClFN3O4S/c1-41(39,40)36(28-17-9-14-26(33)20-28)22-30(37)35(21-24-12-8-13-25(32)18-24)29(19-23-10-4-2-5-11-23)31(38)34-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,20,27,29H,3,6-7,15-16,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 600.16 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125088962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).