3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane

C25H33N5O6 — CID 143145724

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane (PubChem CID 143145724) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane.

Molecular Properties

• Compound Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane
• PubChem CID: 143145724
• Molecular Formula: C25H33N5O6
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.24
• IUPAC Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane
• SMILES: CC.CN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccco3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H27N5O6.C2H6/c1-25-15-20(29)27-18(9-10-21(30)31)22(32)26(13-17-8-5-11-34-17)14-19(27)28(25)23(33)24-12-16-6-3-2-4-7-16;1-2/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,24,33)(H,30,31);1-2H3/t18-,19-;/m0./s1
• InChIKey: PAXXAKXLYCFRLB-HLRBRJAUSA-N
• XLogP: 2.11
• TPSA: 126.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane?

The IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane (CID 143145724) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane.

What is the SMILES notation for 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane?

The canonical SMILES for 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane is CC.CN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccco3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane?

The InChIKey is PAXXAKXLYCFRLB-HLRBRJAUSA-N. The full InChI is InChI=1S/C23H27N5O6.C2H6/c1-25-15-20(29)27-18(9-10-21(30)31)22(32)26(13-17-8-5-11-34-17)14-19(27)28(25)23(33)24-12-16-6-3-2-4-7-16;1-2/h2-8,11,18-19H,9-10,12-15H2,1H3,(H,24,33)(H,30,31);1-2H3/t18-,19-;/m0./s1.

What are the key properties of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane?

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane has a molecular weight of 499.57 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane is sourced from PubChem (CID 143145724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).