3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid

C24H27N5O8 — CID 146386593

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid (PubChem CID 146386593) has the molecular formula C24H27N5O8 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid
• PubChem CID: 146386593
• Molecular Formula: C24H27N5O8
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid
• SMILES: Cn1cc(-c2nc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2-c2ncco2)ccc1=O
• InChI: InChI=1S/C24H27N5O8/c1-23(2,3)36-21(33)29(22(34)37-24(4,5)6)18-17(20(31)32)26-15(13-8-9-14(30)28(7)12-13)16(27-18)19-25-10-11-35-19/h8-12H,1-7H3,(H,31,32)
• InChIKey: VHJRGUMHLVUHGC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 166.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid?

The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid (CID 146386593) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid?

The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid is Cn1cc(-c2nc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2-c2ncco2)ccc1=O.

What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid?

The InChIKey is VHJRGUMHLVUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O8/c1-23(2,3)36-21(33)29(22(34)37-24(4,5)6)18-17(20(31)32)26-15(13-8-9-14(30)28(7)12-13)16(27-18)19-25-10-11-35-19/h8-12H,1-7H3,(H,31,32).

What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid?

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 146386593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).