tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C25H39N3O4 — CID 18010689

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C25H39N3O4/c1-11-12-28(22(30)18(4)26-23(31)32-25(8,9)10)20(21(29)27-24(5,6)7)19-14-16(2)13-17(3)15-19/h11,13-15,18,20H,1,12H2,2-10H3,(H,26,31)(H,27,29)
InChIKeyAXXJQDGAELZUCX-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010689) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010689
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C25H39N3O4/c1-11-12-28(22(30)18(4)26-23(31)32-25(8,9)10)20(21(29)27-24(5,6)7)19-14-16(2)13-17(3)15-19/h11,13-15,18,20H,1,12H2,2-10H3,(H,26,31)(H,27,29)
InChIKeyAXXJQDGAELZUCX-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039189
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010614
methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate
CID 18010702
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014109
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011829
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022014
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010718
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039190
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061884
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011229
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044890
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18010689) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AXXJQDGAELZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-11-12-28(22(30)18(4)26-23(31)32-25(8,9)10)20(21(29)27-24(5,6)7)19-14-16(2)13-17(3)15-19/h11,13-15,18,20H,1,12H2,2-10H3,(H,26,31)(H,27,29).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).