3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid

C24H28F3N5O4 — CID 20666962

About 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid

3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid (PubChem CID 20666962) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid
• PubChem CID: 20666962
• Molecular Formula: C24H28F3N5O4
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid
• SMILES: CC(C)(C)CC(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C24H28F3N5O4/c1-23(2,3)12-19(33)32-18(21(35)36)8-13-4-6-16(7-5-13)30-20(34)14-9-15(24(25,26)27)11-17(10-14)31-22(28)29/h4-7,9-11,18H,8,12H2,1-3H3,(H,30,34)(H,32,33)(H,35,36)(H4,28,29,31)
• InChIKey: FSLDNORUCOHXOM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 159.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid?

The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid (CID 20666962) is 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid.

What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid?

The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid is CC(C)(C)CC(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid?

The InChIKey is FSLDNORUCOHXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-23(2,3)12-19(33)32-18(21(35)36)8-13-4-6-16(7-5-13)30-20(34)14-9-15(24(25,26)27)11-17(10-14)31-22(28)29/h4-7,9-11,18H,8,12H2,1-3H3,(H,30,34)(H,32,33)(H,35,36)(H4,28,29,31).

What are the key properties of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid?

3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid is sourced from PubChem (CID 20666962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).