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

C28H31N5O5 — CID 58889071

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 58889071) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• PubChem CID: 58889071
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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([C@H](C)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H31N5O5/c1-3-16-30-19-25(34)32-23(14-15-26(35)36)27(37)31(20(2)22-12-8-5-9-13-22)18-24(32)33(30)28(38)29-17-21-10-6-4-7-11-21/h1,4-13,20,23-24H,14-19H2,2H3,(H,29,38)(H,35,36)/t20-,23+,24+/m1/s1
• InChIKey: YNDITLLHODYLQW-QDSKXPNFSA-N
• XLogP: 2.05
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.05
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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 58889071) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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([C@H](C)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is YNDITLLHODYLQW-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-3-16-30-19-25(34)32-23(14-15-26(35)36)27(37)31(20(2)22-12-8-5-9-13-22)18-24(32)33(30)28(38)29-17-21-10-6-4-7-11-21/h1,4-13,20,23-24H,14-19H2,2H3,(H,29,38)(H,35,36)/t20-,23+,24+/m1/s1.

What are the key properties of 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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 517.59 g/mol, XLogP of 2.05, 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)-4,7-dioxo-8-[(1R)-1-phenylethyl]-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 58889071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).