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

C27H33N5O6 — CID 58888637

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

2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 58888637) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• PubChem CID: 58888637
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN(CCCc4ccccc4)C(=O)[C@H](CC(=O)O)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C27H33N5O6/c1-29-18-24(33)31-22(15-25(34)35)26(36)30(14-6-9-19-7-4-3-5-8-19)17-23(31)32(29)27(37)28-16-20-10-12-21(38-2)13-11-20/h3-5,7-8,10-13,22-23H,6,9,14-18H2,1-2H3,(H,28,37)(H,34,35)/t22-,23-/m0/s1
• InChIKey: NULSARWZLCJDRT-GOTSBHOMSA-N
• XLogP: 1.54
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 58888637) is 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

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

The canonical SMILES for 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is COc1ccc(CNC(=O)N2[C@H]3CN(CCCc4ccccc4)C(=O)[C@H](CC(=O)O)N3C(=O)CN2C)cc1.

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

The InChIKey is NULSARWZLCJDRT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-29-18-24(33)31-22(15-25(34)35)26(36)30(14-6-9-19-7-4-3-5-8-19)17-23(31)32(29)27(37)28-16-20-10-12-21(38-2)13-11-20/h3-5,7-8,10-13,22-23H,6,9,14-18H2,1-2H3,(H,28,37)(H,34,35)/t22-,23-/m0/s1.

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

2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 523.59 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 58888637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).