(2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C36H35Cl3F3N3O4S — CID 100700402

About (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100700402) has the molecular formula C36H35Cl3F3N3O4S and a molecular weight of 769.11 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100700402
• Molecular Formula: C36H35Cl3F3N3O4S
• Molecular Weight: 769.11 g/mol
• Exact Mass: 767.14
• IUPAC Name: (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H35Cl3F3N3O4S/c1-3-4-19-43-35(47)33(20-25-9-6-5-7-10-25)44(22-28-30(37)11-8-12-31(28)38)34(46)23-45(50(48,49)27-16-13-24(2)14-17-27)26-15-18-32(39)29(21-26)36(40,41)42/h5-18,21,33H,3-4,19-20,22-23H2,1-2H3,(H,43,47)/t33-/m1/s1
• InChIKey: HCRUKMBGKWODFT-MGBGTMOVSA-N
• XLogP: 8.73
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.11
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100700402) is (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is HCRUKMBGKWODFT-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H35Cl3F3N3O4S/c1-3-4-19-43-35(47)33(20-25-9-6-5-7-10-25)44(22-28-30(37)11-8-12-31(28)38)34(46)23-45(50(48,49)27-16-13-24(2)14-17-27)26-15-18-32(39)29(21-26)36(40,41)42/h5-18,21,33H,3-4,19-20,22-23H2,1-2H3,(H,43,47)/t33-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 769.11 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100700402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).