(2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid

C26H28F3N9O4 — CID 144674519

About (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid

(2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 144674519) has the molecular formula C26H28F3N9O4 and a molecular weight of 587.56 g/mol. Its IUPAC name is (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 144674519
• Molecular Formula: C26H28F3N9O4
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.22
• IUPAC Name: (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(C2(Nc3nc(Nc4ccc(C(=O)N[C@@H](CN=C(N)N)C(=O)O)cc4)nc(OCC(F)(F)F)n3)CC2)cc1
• InChI: InChI=1S/C26H28F3N9O4/c1-14-2-6-16(7-3-14)25(10-11-25)38-23-35-22(36-24(37-23)42-13-26(27,28)29)33-17-8-4-15(5-9-17)19(39)34-18(20(40)41)12-32-21(30)31/h2-9,18H,10-13H2,1H3,(H,34,39)(H,40,41)(H4,30,31,32)(H2,33,35,36,37,38)/t18-/m0/s1
• InChIKey: GZBQYHLMTMQXEO-SFHVURJKSA-N
• XLogP: 2.42
• TPSA: 202.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid (CID 144674519) is (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid is Cc1ccc(C2(Nc3nc(Nc4ccc(C(=O)N[C@@H](CN=C(N)N)C(=O)O)cc4)nc(OCC(F)(F)F)n3)CC2)cc1.

What is the InChIKey of (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is GZBQYHLMTMQXEO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F3N9O4/c1-14-2-6-16(7-3-14)25(10-11-25)38-23-35-22(36-24(37-23)42-13-26(27,28)29)33-17-8-4-15(5-9-17)19(39)34-18(20(40)41)12-32-21(30)31/h2-9,18H,10-13H2,1H3,(H,34,39)(H,40,41)(H4,30,31,32)(H2,33,35,36,37,38)/t18-/m0/s1.

What are the key properties of (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid?

(2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 587.56 g/mol, XLogP of 2.42, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 144674519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).