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

C36H35ClF3N7O7 — CID 157126359

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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid (PubChem CID 157126359) has the molecular formula C36H35ClF3N7O7 and a molecular weight of 770.16 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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid
• PubChem CID: 157126359
• Molecular Formula: C36H35ClF3N7O7
• Molecular Weight: 770.16 g/mol
• Exact Mass: 769.22
• 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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid
• SMILES: COc1ccc(CCNC(=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)cc1
• InChI: InChI=1S/C36H35ClF3N7O7/c1-53-26-12-2-21(3-13-26)16-19-41-30(50)28(48)15-14-27(31(51)52)43-29(49)22-4-10-25(11-5-22)42-32-44-33(46-34(45-32)54-20-36(38,39)40)47-35(17-18-35)23-6-8-24(37)9-7-23/h2-13,27H,14-20H2,1H3,(H,41,50)(H,43,49)(H,51,52)(H2,42,44,45,46,47)/t27-/m0/s1
• InChIKey: AINXNCNFYUFQTG-MHZLTWQESA-N
• XLogP: 5.21
• TPSA: 193.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.16
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid (CID 157126359) 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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid is COc1ccc(CCNC(=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)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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid?

The InChIKey is AINXNCNFYUFQTG-MHZLTWQESA-N. The full InChI is InChI=1S/C36H35ClF3N7O7/c1-53-26-12-2-21(3-13-26)16-19-41-30(50)28(48)15-14-27(31(51)52)43-29(49)22-4-10-25(11-5-22)42-32-44-33(46-34(45-32)54-20-36(38,39)40)47-35(17-18-35)23-6-8-24(37)9-7-23/h2-13,27H,14-20H2,1H3,(H,41,50)(H,43,49)(H,51,52)(H2,42,44,45,46,47)/t27-/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-[2-(4-methoxyphenyl)ethylamino]-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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid has a molecular weight of 770.16 g/mol, XLogP of 5.21, 18 rotatable bonds, 5 hydrogen bond donors, and 11 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-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid is sourced from PubChem (CID 157126359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).