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

C37H39BrClN3O4S — CID 125101724

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125101724) has the molecular formula C37H39BrClN3O4S and a molecular weight of 737.16 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125101724
• Molecular Formula: C37H39BrClN3O4S
• Molecular Weight: 737.16 g/mol
• Exact Mass: 735.15
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
• InChI: InChI=1S/C37H39BrClN3O4S/c1-26-15-18-33(21-27(26)2)42(47(45,46)34-19-16-31(39)17-20-34)25-36(43)41(24-29-11-8-12-30(38)22-29)35(23-28-9-4-3-5-10-28)37(44)40-32-13-6-7-14-32/h3-5,8-12,15-22,32,35H,6-7,13-14,23-25H2,1-2H3,(H,40,44)/t35-/m1/s1
• InChIKey: UZNGLXGAWGLQGB-PGUFJCEWSA-N
• XLogP: 7.61
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.16
LogP ≤ 5	7.61
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-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125101724) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C.

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

The InChIKey is UZNGLXGAWGLQGB-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H39BrClN3O4S/c1-26-15-18-33(21-27(26)2)42(47(45,46)34-19-16-31(39)17-20-34)25-36(43)41(24-29-11-8-12-30(38)22-29)35(23-28-9-4-3-5-10-28)37(44)40-32-13-6-7-14-32/h3-5,8-12,15-22,32,35H,6-7,13-14,23-25H2,1-2H3,(H,40,44)/t35-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 737.16 g/mol, XLogP of 7.61, 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-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).