(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H36BrN3O4S — CID 100573038

About (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100573038) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100573038
• Molecular Formula: C31H36BrN3O4S
• Molecular Weight: 626.62 g/mol
• Exact Mass: 625.16
• IUPAC Name: (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Br)cc1
• InChI: InChI=1S/C31H36BrN3O4S/c1-40(38,39)35(28-19-17-26(32)18-20-28)23-30(36)34(22-25-13-7-3-8-14-25)29(21-24-11-5-2-6-12-24)31(37)33-27-15-9-4-10-16-27/h2-3,5-8,11-14,17-20,27,29H,4,9-10,15-16,21-23H2,1H3,(H,33,37)/t29-/m0/s1
• InChIKey: FGPMPIIRRFDLMN-LJAQVGFWSA-N
• XLogP: 5.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100573038) is (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Br)cc1.

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

The InChIKey is FGPMPIIRRFDLMN-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-40(38,39)35(28-19-17-26(32)18-20-28)23-30(36)34(22-25-13-7-3-8-14-25)29(21-24-11-5-2-6-12-24)31(37)33-27-15-9-4-10-16-27/h2-3,5-8,11-14,17-20,27,29H,4,9-10,15-16,21-23H2,1H3,(H,33,37)/t29-/m0/s1.

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

(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 626.62 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100573038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).