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

C36H39ClF3N7O6 — CID 157102835

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

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid (PubChem CID 157102835) has the molecular formula C36H39ClF3N7O6 and a molecular weight of 758.20 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid
• PubChem CID: 157102835
• Molecular Formula: C36H39ClF3N7O6
• Molecular Weight: 758.20 g/mol
• Exact Mass: 757.26
• 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid
• SMILES: O=C(CC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)NC1(C2CCCCC2)CC1
• InChI: InChI=1S/C36H39ClF3N7O6/c37-24-10-8-23(9-11-24)35(18-19-35)47-32-43-31(44-33(45-32)53-20-36(38,39)40)41-25-12-6-21(7-13-25)28(49)42-26(30(51)52)14-15-27(48)29(50)46-34(16-17-34)22-4-2-1-3-5-22/h6-13,22,26H,1-5,14-20H2,(H,42,49)(H,46,50)(H,51,52)(H2,41,43,44,45,47)/t26-/m0/s1
• InChIKey: AFYPKYOUUXJONG-SANMLTNESA-N
• XLogP: 6.07
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.20
LogP ≤ 5	6.07
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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid (CID 157102835) is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid is O=C(CC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)NC1(C2CCCCC2)CC1.

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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid?

The InChIKey is AFYPKYOUUXJONG-SANMLTNESA-N. The full InChI is InChI=1S/C36H39ClF3N7O6/c37-24-10-8-23(9-11-24)35(18-19-35)47-32-43-31(44-33(45-32)53-20-36(38,39)40)41-25-12-6-21(7-13-25)28(49)42-26(30(51)52)14-15-27(48)29(50)46-34(16-17-34)22-4-2-1-3-5-22/h6-13,22,26H,1-5,14-20H2,(H,42,49)(H,46,50)(H,51,52)(H2,41,43,44,45,47)/t26-/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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid?

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid has a molecular weight of 758.20 g/mol, XLogP of 6.07, 16 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]-6-[(1-cyclohexylcyclopropyl)amino]-5,6-dioxohexanoic acid is sourced from PubChem (CID 157102835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).