1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C22H25F3N6O7 — CID 158396246

About 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 158396246) has the molecular formula C22H25F3N6O7 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
• PubChem CID: 158396246
• Molecular Formula: C22H25F3N6O7
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
• SMILES: [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OCC)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H25F3N6O7/c1-3-38-21(36)13(4-5-17(34)37-2)30-20(35)18-12(22(23,24)25)6-10(9-28-18)29-16(33)7-11-14(32)8-15(26)31-19(11)27/h6,9,13,32H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,35)(H3,26,27,31)/t13-/m0/s1
• InChIKey: SVGYBQAXSPROJM-ZDUSSCGKSA-N
• XLogP: 1.59
• TPSA: 206.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 158396246) is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The canonical SMILES for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OCC)c(C(F)(F)F)c1.

What is the InChIKey of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The InChIKey is SVGYBQAXSPROJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25F3N6O7/c1-3-38-21(36)13(4-5-17(34)37-2)30-20(35)18-12(22(23,24)25)6-10(9-28-18)29-16(33)7-11-14(32)8-15(26)31-19(11)27/h6,9,13,32H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,35)(H3,26,27,31)/t13-/m0/s1.

What are the key properties of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 542.47 g/mol, XLogP of 1.59, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 158396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).