tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H32N2O6 — CID 129064952

IUPACtert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(=O)C(C(C)=O)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N2O6/c1-16(29)21(17(2)30)20-15-14-19(18-12-10-9-11-13-18)22(27-20)28(23(31)33-25(3,4)5)24(32)34-26(6,7)8/h9-15,21H,1-8H3
InChIKeyJIVJBZXZLGKUTO-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 129064952) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID129064952
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(=O)C(C(C)=O)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H32N2O6/c1-16(29)21(17(2)30)20-15-14-19(18-12-10-9-11-13-18)22(27-20)28(23(31)33-25(3,4)5)24(32)34-26(6,7)8/h9-15,21H,1-8H3
InChIKeyJIVJBZXZLGKUTO-UHFFFAOYSA-N
XLogP5.69
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 129064952) is tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(=O)C(C(C)=O)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JIVJBZXZLGKUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16(29)21(17(2)30)20-15-14-19(18-12-10-9-11-13-18)22(27-20)28(23(31)33-25(3,4)5)24(32)34-26(6,7)8/h9-15,21H,1-8H3.
What are the key properties of tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2,4-dioxopentan-3-yl)-3-phenyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 129064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).