4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate

C31H59N4O7P — CID 168994670

IUPAC4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
SMILESCC(C)COP(=O)(OCCCCN1CC[C@@H](N2C[C@@H]3NO[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)(C)C)C2=O)C1)OCC(C)C
InChIInChI=1S/C31H59N4O7P/c1-22(2)16-27-30(37)35-26(17-31(7,8)9)29(36)34(19-28(35)32-42-27)25-12-14-33(18-25)13-10-11-15-39-43(38,40-20-23(3)4)41-21-24(5)6/h22-28,32H,10-21H2,1-9H3/t25-,26+,27-,28-/m1/s1
InChIKeyPFSPQKWTJIGQKS-JUDWXZBOSA-N
MW630.81 g/mol
LogP5.06
Rot. Bonds16

About 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate

4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate (PubChem CID 168994670) has the molecular formula C31H59N4O7P and a molecular weight of 630.81 g/mol. Its IUPAC name is 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate.

Molecular Properties

Compound Name4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
PubChem CID168994670
Molecular FormulaC31H59N4O7P
Molecular Weight630.81 g/mol
Exact Mass630.41
IUPAC Name4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate
SMILESCC(C)COP(=O)(OCCCCN1CC[C@@H](N2C[C@@H]3NO[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)(C)C)C2=O)C1)OCC(C)C
InChIInChI=1S/C31H59N4O7P/c1-22(2)16-27-30(37)35-26(17-31(7,8)9)29(36)34(19-28(35)32-42-27)25-12-14-33(18-25)13-10-11-15-39-43(38,40-20-23(3)4)41-21-24(5)6/h22-28,32H,10-21H2,1-9H3/t25-,26+,27-,28-/m1/s1
InChIKeyPFSPQKWTJIGQKS-JUDWXZBOSA-N
XLogP5.06
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The IUPAC name of 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate (CID 168994670) is 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate.
What is the SMILES notation for 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The canonical SMILES for 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate is CC(C)COP(=O)(OCCCCN1CC[C@@H](N2C[C@@H]3NO[C@H](CC(C)C)C(=O)N3[C@@H](CC(C)(C)C)C2=O)C1)OCC(C)C.
What is the InChIKey of 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
The InChIKey is PFSPQKWTJIGQKS-JUDWXZBOSA-N. The full InChI is InChI=1S/C31H59N4O7P/c1-22(2)16-27-30(37)35-26(17-31(7,8)9)29(36)34(19-28(35)32-42-27)25-12-14-33(18-25)13-10-11-15-39-43(38,40-20-23(3)4)41-21-24(5)6/h22-28,32H,10-21H2,1-9H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate?
4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate has a molecular weight of 630.81 g/mol, XLogP of 5.06, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pyrrolidin-1-yl]butyl bis(2-methylpropyl) phosphate is sourced from PubChem (CID 168994670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).