methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate

C36H36ClF3N8O6 — CID 157272605

About methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate

methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate (PubChem CID 157272605) has the molecular formula C36H36ClF3N8O6 and a molecular weight of 769.18 g/mol. Its IUPAC name is methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate
• PubChem CID: 157272605
• Molecular Formula: C36H36ClF3N8O6
• Molecular Weight: 769.18 g/mol
• Exact Mass: 768.24
• IUPAC Name: methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate
• SMILES: COC(=O)[C@H](CCNC(=O)C(=O)Cc1ccc(CN)cc1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C36H36ClF3N8O6/c1-53-31(52)27(14-17-42-30(51)28(49)18-21-2-4-22(19-41)5-3-21)44-29(50)23-6-12-26(13-7-23)43-32-45-33(47-34(46-32)54-20-36(38,39)40)48-35(15-16-35)24-8-10-25(37)11-9-24/h2-13,27H,14-20,41H2,1H3,(H,42,51)(H,44,50)(H2,43,45,46,47,48)/t27-/m0/s1
• InChIKey: AYSHFEPEPCTDLX-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 199.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.18
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate?

The IUPAC name of methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate (CID 157272605) is methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate is COC(=O)[C@H](CCNC(=O)C(=O)Cc1ccc(CN)cc1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate?

The InChIKey is AYSHFEPEPCTDLX-MHZLTWQESA-N. The full InChI is InChI=1S/C36H36ClF3N8O6/c1-53-31(52)27(14-17-42-30(51)28(49)18-21-2-4-22(19-41)5-3-21)44-29(50)23-6-12-26(13-7-23)43-32-45-33(47-34(46-32)54-20-36(38,39)40)48-35(15-16-35)24-8-10-25(37)11-9-24/h2-13,27H,14-20,41H2,1H3,(H,42,51)(H,44,50)(H2,43,45,46,47,48)/t27-/m0/s1.

What are the key properties of methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate?

methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate has a molecular weight of 769.18 g/mol, XLogP of 4.36, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate is sourced from PubChem (CID 157272605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).