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

C36H36BrClF3N3O4S — CID 125108314

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

(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125108314) has the molecular formula C36H36BrClF3N3O4S and a molecular weight of 779.12 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125108314
• Molecular Formula: C36H36BrClF3N3O4S
• Molecular Weight: 779.12 g/mol
• Exact Mass: 777.13
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H36BrClF3N3O4S/c1-4-25(3)42-35(46)33(20-26-9-6-5-7-10-26)43(22-27-11-8-12-28(37)19-27)34(45)23-44(49(47,48)30-16-13-24(2)14-17-30)29-15-18-32(38)31(21-29)36(39,40)41/h5-19,21,25,33H,4,20,22-23H2,1-3H3,(H,42,46)/t25-,33-/m0/s1
• InChIKey: OUWBTSZFODTASM-JQJBXXCASA-N
• XLogP: 8.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.12
LogP ≤ 5	8.18
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-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125108314) is (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is OUWBTSZFODTASM-JQJBXXCASA-N. The full InChI is InChI=1S/C36H36BrClF3N3O4S/c1-4-25(3)42-35(46)33(20-26-9-6-5-7-10-26)43(22-27-11-8-12-28(37)19-27)34(45)23-44(49(47,48)30-16-13-24(2)14-17-30)29-15-18-32(38)31(21-29)36(39,40)41/h5-19,21,25,33H,4,20,22-23H2,1-3H3,(H,42,46)/t25-,33-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 779.12 g/mol, XLogP of 8.18, 13 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-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125108314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).