methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate

C34H35ClF3N9O6 — CID 157388806

About methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate

methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate (PubChem CID 157388806) has the molecular formula C34H35ClF3N9O6 and a molecular weight of 758.16 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate
• PubChem CID: 157388806
• Molecular Formula: C34H35ClF3N9O6
• Molecular Weight: 758.16 g/mol
• Exact Mass: 757.24
• IUPAC Name: methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate
• SMILES: COC(=O)[C@H](CCNC(=O)C(=O)CCCc1cnc[nH]1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C34H35ClF3N9O6/c1-52-29(51)25(13-16-40-28(50)26(48)4-2-3-24-17-39-19-41-24)43-27(49)20-5-11-23(12-6-20)42-30-44-31(46-32(45-30)53-18-34(36,37)38)47-33(14-15-33)21-7-9-22(35)10-8-21/h5-12,17,19,25H,2-4,13-16,18H2,1H3,(H,39,41)(H,40,50)(H,43,49)(H2,42,44,45,46,47)/t25-/m0/s1
• InChIKey: BLTFEZVVRSFOKL-VWLOTQADSA-N
• XLogP: 4.40
• TPSA: 202.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.16
LogP ≤ 5	4.40
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)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate?

The IUPAC name of methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate (CID 157388806) is methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate.

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

The canonical SMILES for methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate is COC(=O)[C@H](CCNC(=O)C(=O)CCCc1cnc[nH]1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

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

The InChIKey is BLTFEZVVRSFOKL-VWLOTQADSA-N. The full InChI is InChI=1S/C34H35ClF3N9O6/c1-52-29(51)25(13-16-40-28(50)26(48)4-2-3-24-17-39-19-41-24)43-27(49)20-5-11-23(12-6-20)42-30-44-31(46-32(45-30)53-18-34(36,37)38)47-33(14-15-33)21-7-9-22(35)10-8-21/h5-12,17,19,25H,2-4,13-16,18H2,1H3,(H,39,41)(H,40,50)(H,43,49)(H2,42,44,45,46,47)/t25-/m0/s1.

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

methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate has a molecular weight of 758.16 g/mol, XLogP of 4.40, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[5-(1H-imidazol-5-yl)-2-oxopentanoyl]amino]butanoate is sourced from PubChem (CID 157388806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).