(2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33ClFN3O4S — CID 100739676

About (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100739676) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100739676
• Molecular Formula: C29H33ClFN3O4S
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H33ClFN3O4S/c1-21(2)18-32-29(36)27(16-22-10-6-4-7-11-22)33(19-23-12-8-5-9-13-23)28(35)20-34(39(3,37)38)24-14-15-26(31)25(30)17-24/h4-15,17,21,27H,16,18-20H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: CFRSEYOKMDNEDU-MHZLTWQESA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100739676) is (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is CFRSEYOKMDNEDU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-21(2)18-32-29(36)27(16-22-10-6-4-7-11-22)33(19-23-12-8-5-9-13-23)28(35)20-34(39(3,37)38)24-14-15-26(31)25(30)17-24/h4-15,17,21,27H,16,18-20H2,1-3H3,(H,32,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 574.12 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100739676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).