3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C31H31N5O5 — CID 58888328

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 58888328) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• PubChem CID: 58888328
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• SMILES: C#CCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3cccc4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H31N5O5/c1-2-17-34-21-28(37)35-26(15-16-29(38)39)30(40)33(19-24-13-8-12-23-11-6-7-14-25(23)24)20-27(35)36(34)31(41)32-18-22-9-4-3-5-10-22/h1,3-14,26-27H,15-21H2,(H,32,41)(H,38,39)/t26-,27-/m0/s1
• InChIKey: HIQUFWKWOKVHOF-SVBPBHIXSA-N
• XLogP: 2.65
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 58888328) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

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

The canonical SMILES for 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is C#CCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3cccc4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is HIQUFWKWOKVHOF-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-2-17-34-21-28(37)35-26(15-16-29(38)39)30(40)33(19-24-13-8-12-23-11-6-7-14-25(23)24)20-27(35)36(34)31(41)32-18-22-9-4-3-5-10-22/h1,3-14,26-27H,15-21H2,(H,32,41)(H,38,39)/t26-,27-/m0/s1.

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

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 553.62 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 58888328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).