(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid

C36H41ClF3N7O6 — CID 159344668

About (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid (PubChem CID 159344668) has the molecular formula C36H41ClF3N7O6 and a molecular weight of 760.21 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid
• PubChem CID: 159344668
• Molecular Formula: C36H41ClF3N7O6
• Molecular Weight: 760.21 g/mol
• Exact Mass: 759.28
• IUPAC Name: (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid
• SMILES: CC1CC(NC(=O)C(=O)CC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC(C)(C)C1
• InChI: InChI=1S/C36H41ClF3N7O6/c1-20-16-25(18-34(2,3)17-20)41-29(50)27(48)13-12-26(30(51)52)43-28(49)21-4-10-24(11-5-21)42-31-44-32(46-33(45-31)53-19-36(38,39)40)47-35(14-15-35)22-6-8-23(37)9-7-22/h4-11,20,25-26H,12-19H2,1-3H3,(H,41,50)(H,43,49)(H,51,52)(H2,42,44,45,46,47)/t20?,25?,26-/m0/s1
• InChIKey: LGOJYISOPUEIPX-GMLZKYASSA-N
• XLogP: 6.17
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.21
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid?

The IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid (CID 159344668) is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid is CC1CC(NC(=O)C(=O)CC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC(C)(C)C1.

What is the InChIKey of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid?

The InChIKey is LGOJYISOPUEIPX-GMLZKYASSA-N. The full InChI is InChI=1S/C36H41ClF3N7O6/c1-20-16-25(18-34(2,3)17-20)41-29(50)27(48)13-12-26(30(51)52)43-28(49)21-4-10-24(11-5-21)42-31-44-32(46-33(45-31)53-19-36(38,39)40)47-35(14-15-35)22-6-8-23(37)9-7-22/h4-11,20,25-26H,12-19H2,1-3H3,(H,41,50)(H,43,49)(H,51,52)(H2,42,44,45,46,47)/t20?,25?,26-/m0/s1.

What are the key properties of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid?

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid has a molecular weight of 760.21 g/mol, XLogP of 6.17, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxo-6-[(3,3,5-trimethylcyclohexyl)amino]hexanoic acid is sourced from PubChem (CID 159344668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).