3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C35H39N5O5 — CID 88584412

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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 88584412) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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: 88584412
• Molecular Formula: C35H39N5O5
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.30
• IUPAC Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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(CC(C(/C=C\C=C)=C/C)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C35H39N5O5/c1-4-7-16-27(6-3)29(28-17-12-9-13-18-28)23-37-24-31-39(30(34(37)44)19-20-33(42)43)32(41)25-38(21-5-2)40(31)35(45)36-22-26-14-10-8-11-15-26/h2,4,6-18,29-31H,1,19-25H2,3H3,(H,36,45)(H,42,43)/b16-7-,27-6+/t29?,30-,31-/m0/s1
• InChIKey: IBZQDQSGSKEOEI-KGYYNELRSA-N
• XLogP: 3.76
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 88584412) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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(CC(C(/C=C\C=C)=C/C)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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 IBZQDQSGSKEOEI-KGYYNELRSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-4-7-16-27(6-3)29(28-17-12-9-13-18-28)23-37-24-31-39(30(34(37)44)19-20-33(42)43)32(41)25-38(21-5-2)40(31)35(45)36-22-26-14-10-8-11-15-26/h2,4,6-18,29-31H,1,19-25H2,3H3,(H,36,45)(H,42,43)/b16-7-,27-6+/t29?,30-,31-/m0/s1.

What are the key properties of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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 609.73 g/mol, XLogP of 3.76, 12 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-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-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 88584412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).