(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H38BrN3O4S — CID 100520897

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100520897) has the molecular formula C32H38BrN3O4S and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100520897
• Molecular Formula: C32H38BrN3O4S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 639.18
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H38BrN3O4S/c1-3-24-16-18-29(19-17-24)36(41(2,39)40)23-31(37)35(22-26-12-9-13-27(33)20-26)30(21-25-10-5-4-6-11-25)32(38)34-28-14-7-8-15-28/h4-6,9-13,16-20,28,30H,3,7-8,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
• InChIKey: ZLQOHTBXQJPZRA-PMERELPUSA-N
• XLogP: 5.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100520897) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is ZLQOHTBXQJPZRA-PMERELPUSA-N. The full InChI is InChI=1S/C32H38BrN3O4S/c1-3-24-16-18-29(19-17-24)36(41(2,39)40)23-31(37)35(22-26-12-9-13-27(33)20-26)30(21-25-10-5-4-6-11-25)32(38)34-28-14-7-8-15-28/h4-6,9-13,16-20,28,30H,3,7-8,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 640.64 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100520897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).