(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36BrFN4O4S — CID 125095487

About (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125095487) has the molecular formula C31H36BrFN4O4S and a molecular weight of 659.62 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125095487
• Molecular Formula: C31H36BrFN4O4S
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.16
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-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)c1ccc(F)cc1
• InChI: InChI=1S/C31H36BrFN4O4S/c1-35(2)42(40,41)37(28-17-15-26(33)16-18-28)22-30(38)36(21-24-11-8-12-25(32)19-24)29(20-23-9-4-3-5-10-23)31(39)34-27-13-6-7-14-27/h3-5,8-12,15-19,27,29H,6-7,13-14,20-22H2,1-2H3,(H,34,39)/t29-/m1/s1
• InChIKey: NIBUCFRCDZGLEY-GDLZYMKVSA-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 (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125095487) is (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-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)c1ccc(F)cc1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is NIBUCFRCDZGLEY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H36BrFN4O4S/c1-35(2)42(40,41)37(28-17-15-26(33)16-18-28)22-30(38)36(21-24-11-8-12-25(32)19-24)29(20-23-9-4-3-5-10-23)31(39)34-27-13-6-7-14-27/h3-5,8-12,15-19,27,29H,6-7,13-14,20-22H2,1-2H3,(H,34,39)/t29-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-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 (2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).