diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate

C25H32N2O6 — CID 70071270

IUPACdiethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate
SMILESCCOC(=O)C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C25H32N2O6/c1-6-31-22(28)20(23(29)32-7-2)15-19(17-11-9-8-10-12-17)18-13-14-21(26-16-18)27-24(30)33-25(3,4)5/h8-14,16,19-20H,6-7,15H2,1-5H3,(H,26,27,30)
InChIKeyBGBMQHLSYINMKW-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.69
Rot. Bonds9

About diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate

diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate (PubChem CID 70071270) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate
PubChem CID70071270
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namediethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate
SMILESCCOC(=O)C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C25H32N2O6/c1-6-31-22(28)20(23(29)32-7-2)15-19(17-11-9-8-10-12-17)18-13-14-21(26-16-18)27-24(30)33-25(3,4)5/h8-14,16,19-20H,6-7,15H2,1-5H3,(H,26,27,30)
InChIKeyBGBMQHLSYINMKW-UHFFFAOYSA-N
XLogP4.69
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate (CID 70071270) is diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate is CCOC(=O)C(CC(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate?
The InChIKey is BGBMQHLSYINMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-6-31-22(28)20(23(29)32-7-2)15-19(17-11-9-8-10-12-17)18-13-14-21(26-16-18)27-24(30)33-25(3,4)5/h8-14,16,19-20H,6-7,15H2,1-5H3,(H,26,27,30).
What are the key properties of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate?
diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate has a molecular weight of 456.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-phenylethyl]propanedioate is sourced from PubChem (CID 70071270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).