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

C34H31ClF3N7O7 — CID 159177951

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-(3-methoxyanilino)-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-(3-methoxyanilino)-5,6-dioxohexanoic acid (PubChem CID 159177951) has the molecular formula C34H31ClF3N7O7 and a molecular weight of 742.11 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-(3-methoxyanilino)-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-(3-methoxyanilino)-5,6-dioxohexanoic acid
• PubChem CID: 159177951
• Molecular Formula: C34H31ClF3N7O7
• Molecular Weight: 742.11 g/mol
• Exact Mass: 741.19
• 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-(3-methoxyanilino)-5,6-dioxohexanoic acid
• SMILES: COc1cccc(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)c1
• InChI: InChI=1S/C34H31ClF3N7O7/c1-51-24-4-2-3-23(17-24)39-28(48)26(46)14-13-25(29(49)50)41-27(47)19-5-11-22(12-6-19)40-30-42-31(44-32(43-30)52-18-34(36,37)38)45-33(15-16-33)20-7-9-21(35)10-8-20/h2-12,17,25H,13-16,18H2,1H3,(H,39,48)(H,41,47)(H,49,50)(H2,40,42,43,44,45)/t25-/m0/s1
• InChIKey: KMNDUZMJJXFFMQ-VWLOTQADSA-N
• XLogP: 5.49
• TPSA: 193.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.11
LogP ≤ 5	5.49
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-(3-methoxyanilino)-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-(3-methoxyanilino)-5,6-dioxohexanoic acid (CID 159177951) 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-(3-methoxyanilino)-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-(3-methoxyanilino)-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-(3-methoxyanilino)-5,6-dioxohexanoic acid is COc1cccc(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)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]-6-(3-methoxyanilino)-5,6-dioxohexanoic acid?

The InChIKey is KMNDUZMJJXFFMQ-VWLOTQADSA-N. The full InChI is InChI=1S/C34H31ClF3N7O7/c1-51-24-4-2-3-23(17-24)39-28(48)26(46)14-13-25(29(49)50)41-27(47)19-5-11-22(12-6-19)40-30-42-31(44-32(43-30)52-18-34(36,37)38)45-33(15-16-33)20-7-9-21(35)10-8-20/h2-12,17,25H,13-16,18H2,1H3,(H,39,48)(H,41,47)(H,49,50)(H2,40,42,43,44,45)/t25-/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-(3-methoxyanilino)-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-(3-methoxyanilino)-5,6-dioxohexanoic acid has a molecular weight of 742.11 g/mol, XLogP of 5.49, 16 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-(3-methoxyanilino)-5,6-dioxohexanoic acid is sourced from PubChem (CID 159177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).