tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate

C29H55N4O8P — CID 169028958

IUPACtert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H](CC(C)C)CN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]12)OCC
InChIInChI=1S/C29H55N4O8P/c1-11-38-42(37,39-12-2)20-26(34)33-25-19-31(15-13-14-30(10)28(36)40-29(7,8)9)18-23(16-21(3)4)32(25)27(35)24(41-33)17-22(5)6/h21-25H,11-20H2,1-10H3/t23-,24+,25-/m0/s1
InChIKeyHBKRXQKJVHLYIC-GVAUOCQISA-N
MW618.75 g/mol
LogP4.58
Rot. Bonds14

About tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate (PubChem CID 169028958) has the molecular formula C29H55N4O8P and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate
PubChem CID169028958
Molecular FormulaC29H55N4O8P
Molecular Weight618.75 g/mol
Exact Mass618.38
IUPAC Nametert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H](CC(C)C)CN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]12)OCC
InChIInChI=1S/C29H55N4O8P/c1-11-38-42(37,39-12-2)20-26(34)33-25-19-31(15-13-14-30(10)28(36)40-29(7,8)9)18-23(16-21(3)4)32(25)27(35)24(41-33)17-22(5)6/h21-25H,11-20H2,1-10H3/t23-,24+,25-/m0/s1
InChIKeyHBKRXQKJVHLYIC-GVAUOCQISA-N
XLogP4.58
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate (CID 169028958) is tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate is CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H](CC(C)C)CN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]12)OCC.
What is the InChIKey of tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate?
The InChIKey is HBKRXQKJVHLYIC-GVAUOCQISA-N. The full InChI is InChI=1S/C29H55N4O8P/c1-11-38-42(37,39-12-2)20-26(34)33-25-19-31(15-13-14-30(10)28(36)40-29(7,8)9)18-23(16-21(3)4)32(25)27(35)24(41-33)17-22(5)6/h21-25H,11-20H2,1-10H3/t23-,24+,25-/m0/s1.
What are the key properties of tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate has a molecular weight of 618.75 g/mol, XLogP of 4.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 169028958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).