(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36BrFN4O4S — CID 100522353

About (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100522353) has the molecular formula C31H36BrFN4O4S and a molecular weight of 659.62 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100522353
• Molecular Formula: C31H36BrFN4O4S
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.16
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CN(C)S(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
• InChI: InChI=1S/C31H36BrFN4O4S/c1-35(2)42(40,41)37(28-18-9-8-17-27(28)33)22-30(38)36(21-24-13-10-14-25(32)19-24)29(20-23-11-4-3-5-12-23)31(39)34-26-15-6-7-16-26/h3-5,8-14,17-19,26,29H,6-7,15-16,20-22H2,1-2H3,(H,34,39)/t29-/m0/s1
• InChIKey: BHBIQHVCXSVUSS-LJAQVGFWSA-N
• XLogP: 4.90
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	4.90
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-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100522353) is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CN(C)S(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F.

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

The InChIKey is BHBIQHVCXSVUSS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36BrFN4O4S/c1-35(2)42(40,41)37(28-18-9-8-17-27(28)33)22-30(38)36(21-24-13-10-14-25(32)19-24)29(20-23-11-4-3-5-12-23)31(39)34-26-15-6-7-16-26/h3-5,8-14,17-19,26,29H,6-7,15-16,20-22H2,1-2H3,(H,34,39)/t29-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 659.62 g/mol, XLogP of 4.90, 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-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).