(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H37BrF3N3O4S — CID 100524812

About (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100524812) has the molecular formula C37H37BrF3N3O4S and a molecular weight of 756.69 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100524812
• Molecular Formula: C37H37BrF3N3O4S
• Molecular Weight: 756.69 g/mol
• Exact Mass: 755.16
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C37H37BrF3N3O4S/c1-26-14-20-33(21-15-26)49(47,48)44(32-13-7-10-29(23-32)37(39,40)41)25-35(45)43(24-28-16-18-30(38)19-17-28)34(22-27-8-3-2-4-9-27)36(46)42-31-11-5-6-12-31/h2-4,7-10,13-21,23,31,34H,5-6,11-12,22,24-25H2,1H3,(H,42,46)/t34-/m0/s1
• InChIKey: RREXRGVTPKZETO-UMSFTDKQSA-N
• XLogP: 7.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.69
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100524812) is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is RREXRGVTPKZETO-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H37BrF3N3O4S/c1-26-14-20-33(21-15-26)49(47,48)44(32-13-7-10-29(23-32)37(39,40)41)25-35(45)43(24-28-16-18-30(38)19-17-28)34(22-27-8-3-2-4-9-27)36(46)42-31-11-5-6-12-31/h2-4,7-10,13-21,23,31,34H,5-6,11-12,22,24-25H2,1H3,(H,42,46)/t34-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 756.69 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100524812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).