3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide

C22H39N4O7P — CID 170122113

About 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide

3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide (PubChem CID 170122113) has the molecular formula C22H39N4O7P and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide
• PubChem CID: 170122113
• Molecular Formula: C22H39N4O7P
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.26
• IUPAC Name: 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide
• SMILES: CCOP(C)(=O)CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(CCC(N)=O)C(=O)[C@@H]2CC(C)C
• InChI: InChI=1S/C22H39N4O7P/c1-7-32-34(6,31)13-20(28)26-19-12-24(9-8-18(23)27)21(29)16(10-14(2)3)25(19)22(30)17(33-26)11-15(4)5/h14-17,19H,7-13H2,1-6H3,(H2,23,27)/t16-,17+,19-,34?/m0/s1
• InChIKey: BKDBIAQGRLSJMK-MUPGVETISA-N
• XLogP: 1.41
• TPSA: 139.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide?

The IUPAC name of 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide (CID 170122113) is 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide.

What is the SMILES notation for 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide?

The canonical SMILES for 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide is CCOP(C)(=O)CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(CCC(N)=O)C(=O)[C@@H]2CC(C)C.

What is the InChIKey of 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide?

The InChIKey is BKDBIAQGRLSJMK-MUPGVETISA-N. The full InChI is InChI=1S/C22H39N4O7P/c1-7-32-34(6,31)13-20(28)26-19-12-24(9-8-18(23)27)21(29)16(10-14(2)3)25(19)22(30)17(33-26)11-15(4)5/h14-17,19H,7-13H2,1-6H3,(H2,23,27)/t16-,17+,19-,34?/m0/s1.

What are the key properties of 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide?

3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide has a molecular weight of 502.55 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanamide is sourced from PubChem (CID 170122113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).