(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H37BrClN3O4S — CID 125097527

About (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125097527) has the molecular formula C36H37BrClN3O4S and a molecular weight of 723.13 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125097527
• Molecular Formula: C36H37BrClN3O4S
• Molecular Weight: 723.13 g/mol
• Exact Mass: 721.14
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H37BrClN3O4S/c1-26-10-5-8-17-33(26)41(46(44,45)32-20-18-30(38)19-21-32)25-35(42)40(24-28-13-9-14-29(37)22-28)34(23-27-11-3-2-4-12-27)36(43)39-31-15-6-7-16-31/h2-5,8-14,17-22,31,34H,6-7,15-16,23-25H2,1H3,(H,39,43)/t34-/m1/s1
• InChIKey: POTBVCFLUCNFKH-UUWRZZSWSA-N
• XLogP: 7.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.13
LogP ≤ 5	7.31
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-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125097527) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is POTBVCFLUCNFKH-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37BrClN3O4S/c1-26-10-5-8-17-33(26)41(46(44,45)32-20-18-30(38)19-21-32)25-35(42)40(24-28-13-9-14-29(37)22-28)34(23-27-11-3-2-4-12-27)36(43)39-31-15-6-7-16-31/h2-5,8-14,17-22,31,34H,6-7,15-16,23-25H2,1H3,(H,39,43)/t34-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 723.13 g/mol, XLogP of 7.31, 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-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).