tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C28H41N3O4 — CID 86672304

IUPACtert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C28H41N3O4/c1-26(2,3)21-15-13-20(14-16-21)17-29-18-22-11-10-12-23(30-22)31(25(33)35-28(7,8)9)19-24(32)34-27(4,5)6/h10-16,29H,17-19H2,1-9H3
InChIKeyOVAFGNUXAUTENO-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86672304) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID86672304
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C28H41N3O4/c1-26(2,3)21-15-13-20(14-16-21)17-29-18-22-11-10-12-23(30-22)31(25(33)35-28(7,8)9)19-24(32)34-27(4,5)6/h10-16,29H,17-19H2,1-9H3
InChIKeyOVAFGNUXAUTENO-UHFFFAOYSA-N
XLogP5.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816514
tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672252
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 123267196
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123390450
2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70815612
tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672245
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123219537
tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140597401
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 91444304
tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131746340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86672304) is tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is OVAFGNUXAUTENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-26(2,3)21-15-13-20(14-16-21)17-29-18-22-11-10-12-23(30-22)31(25(33)35-28(7,8)9)19-24(32)34-27(4,5)6/h10-16,29H,17-19H2,1-9H3.
What are the key properties of tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 483.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86672304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).