3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C27H31F2N5O5 — CID 143145783

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 143145783) has the molecular formula C27H31F2N5O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-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-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• PubChem CID: 143145783
• Molecular Formula: C27H31F2N5O5
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
• SMILES: CCCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccc(F)cc3F)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H31F2N5O5/c1-2-12-32-17-24(35)33-22(10-11-25(36)37)26(38)31(15-19-8-9-20(28)13-21(19)29)16-23(33)34(32)27(39)30-14-18-6-4-3-5-7-18/h3-9,13,22-23H,2,10-12,14-17H2,1H3,(H,30,39)(H,36,37)/t22-,23-/m0/s1
• InChIKey: KRDCXRXRNQDBAK-GOTSBHOMSA-N
• XLogP: 2.55
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-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-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 143145783) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-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-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-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-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is CCCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccc(F)cc3F)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is KRDCXRXRNQDBAK-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H31F2N5O5/c1-2-12-32-17-24(35)33-22(10-11-25(36)37)26(38)31(15-19-8-9-20(28)13-21(19)29)16-23(33)34(32)27(39)30-14-18-6-4-3-5-7-18/h3-9,13,22-23H,2,10-12,14-17H2,1H3,(H,30,39)(H,36,37)/t22-,23-/m0/s1.

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

3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 543.57 g/mol, XLogP of 2.55, 9 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-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 143145783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).