(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

C19H19F3N6O7 — CID 158396245

About (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 158396245) has the molecular formula C19H19F3N6O7 and a molecular weight of 500.39 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 158396245
• Molecular Formula: C19H19F3N6O7
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.13
• IUPAC Name: (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H19F3N6O7/c20-19(21,22)9-3-7(26-13(30)4-8-11(29)5-12(23)28-16(8)24)6-25-15(9)17(33)27-10(18(34)35)1-2-14(31)32/h3,6,10,29H,1-2,4-5H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H3,23,24,28)/t10-/m0/s1
• InChIKey: FTAHTUKYQVYPTQ-JTQLQIEISA-N
• XLogP: 1.03
• TPSA: 228.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (CID 158396245) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is FTAHTUKYQVYPTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19F3N6O7/c20-19(21,22)9-3-7(26-13(30)4-8-11(29)5-12(23)28-16(8)24)6-25-15(9)17(33)27-10(18(34)35)1-2-14(31)32/h3,6,10,29H,1-2,4-5H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H3,23,24,28)/t10-/m0/s1.

What are the key properties of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 500.39 g/mol, XLogP of 1.03, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 158396245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).