3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C27H33N5O6 — CID 143145777

About 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 143145777) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• PubChem CID: 143145777
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN(C(C)c4ccccc4)C(=O)C(CCC(=O)O)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C27H33N5O6/c1-18(20-7-5-4-6-8-20)30-16-23-31(22(26(30)36)13-14-25(34)35)24(33)17-29(2)32(23)27(37)28-15-19-9-11-21(38-3)12-10-19/h4-12,18,22-23H,13-17H2,1-3H3,(H,28,37)(H,34,35)/t18?,22?,23-/m0/s1
• InChIKey: AEZXOVYRGXFGMU-CKRJSAQMSA-N
• XLogP: 2.06
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?

The IUPAC name of 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 143145777) is 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

What is the SMILES notation for 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?

The canonical SMILES for 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is COc1ccc(CNC(=O)N2[C@H]3CN(C(C)c4ccccc4)C(=O)C(CCC(=O)O)N3C(=O)CN2C)cc1.

What is the InChIKey of 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?

The InChIKey is AEZXOVYRGXFGMU-CKRJSAQMSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-18(20-7-5-4-6-8-20)30-16-23-31(22(26(30)36)13-14-25(34)35)24(33)17-29(2)32(23)27(37)28-15-19-9-11-21(38-3)12-10-19/h4-12,18,22-23H,13-17H2,1-3H3,(H,28,37)(H,34,35)/t18?,22?,23-/m0/s1.

What are the key properties of 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?

3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 523.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 143145777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).