[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate

C20H31N3O6 — CID 69116581

IUPAC[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O6/c1-12-9-16(23-18(26)29-20(6,7)8)22-15(11-27-13(2)24)14(12)10-21-17(25)28-19(3,4)5/h9H,10-11H2,1-8H3,(H,21,25)(H,22,23,26)
InChIKeyPBTKKZQYPBTQBA-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.82
Rot. Bonds5

About [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate

[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate (PubChem CID 69116581) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate
PubChem CID69116581
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O6/c1-12-9-16(23-18(26)29-20(6,7)8)22-15(11-27-13(2)24)14(12)10-21-17(25)28-19(3,4)5/h9H,10-11H2,1-8H3,(H,21,25)(H,22,23,26)
InChIKeyPBTKKZQYPBTQBA-UHFFFAOYSA-N
XLogP3.82
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate?
The IUPAC name of [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate (CID 69116581) is [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate is CC(=O)OCc1nc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate?
The InChIKey is PBTKKZQYPBTQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-12-9-16(23-18(26)29-20(6,7)8)22-15(11-27-13(2)24)14(12)10-21-17(25)28-19(3,4)5/h9H,10-11H2,1-8H3,(H,21,25)(H,22,23,26).
What are the key properties of [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate?
[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate has a molecular weight of 409.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 69116581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).