[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate

C33H48N5O8PS — CID 168994648

IUPAC[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate
SMILESCC(C)C[C@H]1ON(C(=O)/C=C/c2nc3cc(OP(=O)(O)O)ccc3s2)[C@H]2CN(C3CCN(C(C)C)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C33H48N5O8PS/c1-20(2)16-26-32(41)37-25(18-33(5,6)7)31(40)36(22-12-14-35(15-13-22)21(3)4)19-29(37)38(45-26)30(39)11-10-28-34-24-17-23(46-47(42,43)44)8-9-27(24)48-28/h8-11,17,20-22,25-26,29H,12-16,18-19H2,1-7H3,(H2,42,43,44)/b11-10+/t25-,26+,29-/m0/s1
InChIKeySILVJMGVHNDLQO-NIXHUYBCSA-N
MW705.82 g/mol
LogP4.64
Rot. Bonds9

About [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate

[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate (PubChem CID 168994648) has the molecular formula C33H48N5O8PS and a molecular weight of 705.82 g/mol. Its IUPAC name is [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate
PubChem CID168994648
Molecular FormulaC33H48N5O8PS
Molecular Weight705.82 g/mol
Exact Mass705.30
IUPAC Name[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate
SMILESCC(C)C[C@H]1ON(C(=O)/C=C/c2nc3cc(OP(=O)(O)O)ccc3s2)[C@H]2CN(C3CCN(C(C)C)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C33H48N5O8PS/c1-20(2)16-26-32(41)37-25(18-33(5,6)7)31(40)36(22-12-14-35(15-13-22)21(3)4)19-29(37)38(45-26)30(39)11-10-28-34-24-17-23(46-47(42,43)44)8-9-27(24)48-28/h8-11,17,20-22,25-26,29H,12-16,18-19H2,1-7H3,(H2,42,43,44)/b11-10+/t25-,26+,29-/m0/s1
InChIKeySILVJMGVHNDLQO-NIXHUYBCSA-N
XLogP4.64
TPSA153.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate?
The IUPAC name of [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate (CID 168994648) is [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate?
The canonical SMILES for [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate is CC(C)C[C@H]1ON(C(=O)/C=C/c2nc3cc(OP(=O)(O)O)ccc3s2)[C@H]2CN(C3CCN(C(C)C)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O.
What is the InChIKey of [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate?
The InChIKey is SILVJMGVHNDLQO-NIXHUYBCSA-N. The full InChI is InChI=1S/C33H48N5O8PS/c1-20(2)16-26-32(41)37-25(18-33(5,6)7)31(40)36(22-12-14-35(15-13-22)21(3)4)19-29(37)38(45-26)30(39)11-10-28-34-24-17-23(46-47(42,43)44)8-9-27(24)48-28/h8-11,17,20-22,25-26,29H,12-16,18-19H2,1-7H3,(H2,42,43,44)/b11-10+/t25-,26+,29-/m0/s1.
What are the key properties of [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate?
[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate has a molecular weight of 705.82 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 168994648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).