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

C25H29N5O7 — CID 155669216

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2-c2ccc[nH]2)ccc1=O
InChIInChI=1S/C25H29N5O7/c1-24(2,3)36-22(34)30(23(35)37-25(4,5)6)20-19(21(32)33)27-17(14-10-11-16(31)29(7)13-14)18(28-20)15-9-8-12-26-15/h8-13,26H,1-7H3,(H,32,33)
InChIKeyYQWUHQUWCXLIJM-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.21
Rot. Bonds4

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

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid (PubChem CID 155669216) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid
PubChem CID155669216
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2-c2ccc[nH]2)ccc1=O
InChIInChI=1S/C25H29N5O7/c1-24(2,3)36-22(34)30(23(35)37-25(4,5)6)20-19(21(32)33)27-17(14-10-11-16(31)29(7)13-14)18(28-20)15-9-8-12-26-15/h8-13,26H,1-7H3,(H,32,33)
InChIKeyYQWUHQUWCXLIJM-UHFFFAOYSA-N
XLogP4.21
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1H-pyrrol-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-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid (CID 155669216) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-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-(1H-pyrrol-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-(1H-pyrrol-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-c2ccc[nH]2)ccc1=O.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is YQWUHQUWCXLIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-24(2,3)36-22(34)30(23(35)37-25(4,5)6)20-19(21(32)33)27-17(14-10-11-16(31)29(7)13-14)18(28-20)15-9-8-12-26-15/h8-13,26H,1-7H3,(H,32,33).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 511.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1H-pyrrol-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 155669216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).