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

C36H35Cl3F3N3O4S — CID 125095350

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125095350) has the molecular formula C36H35Cl3F3N3O4S and a molecular weight of 769.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125095350
• Molecular Formula: C36H35Cl3F3N3O4S
• Molecular Weight: 769.11 g/mol
• Exact Mass: 767.14
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H35Cl3F3N3O4S/c1-4-24(3)43-35(47)33(18-25-8-6-5-7-9-25)44(21-26-12-13-27(37)19-32(26)39)34(46)22-45(50(48,49)29-15-10-23(2)11-16-29)28-14-17-31(38)30(20-28)36(40,41)42/h5-17,19-20,24,33H,4,18,21-22H2,1-3H3,(H,43,47)/t24-,33-/m0/s1
• InChIKey: COQYJUVNLCBQOS-RBBQXQBVSA-N
• XLogP: 8.72
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.11
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125095350) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is COQYJUVNLCBQOS-RBBQXQBVSA-N. The full InChI is InChI=1S/C36H35Cl3F3N3O4S/c1-4-24(3)43-35(47)33(18-25-8-6-5-7-9-25)44(21-26-12-13-27(37)19-32(26)39)34(46)22-45(50(48,49)29-15-10-23(2)11-16-29)28-14-17-31(38)30(20-28)36(40,41)42/h5-17,19-20,24,33H,4,18,21-22H2,1-3H3,(H,43,47)/t24-,33-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 769.11 g/mol, XLogP of 8.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125095350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).