tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H39N3O4 — CID 18044318

IUPACtert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C26H39N3O4/c1-11-29(24(31)21(12-16(2)3)28-25(32)33-26(8,9)10)22(23(30)27-17(4)5)20-14-18(6)13-19(7)15-20/h1,13-17,21-22H,12H2,2-10H3,(H,27,30)(H,28,32)
InChIKeyIRYJBCCSOVEENF-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.23
Rot. Bonds8

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044318) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044318
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C26H39N3O4/c1-11-29(24(31)21(12-16(2)3)28-25(32)33-26(8,9)10)22(23(30)27-17(4)5)20-14-18(6)13-19(7)15-20/h1,13-17,21-22H,12H2,2-10H3,(H,27,30)(H,28,32)
InChIKeyIRYJBCCSOVEENF-UHFFFAOYSA-N
XLogP4.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044319
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050018
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067118
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046313
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055613
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055719
tert-butyl N-[5-amino-1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061313
methyl 2-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18044257
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044229
ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18044226
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032922
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044318) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IRYJBCCSOVEENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-11-29(24(31)21(12-16(2)3)28-25(32)33-26(8,9)10)22(23(30)27-17(4)5)20-14-18(6)13-19(7)15-20/h1,13-17,21-22H,12H2,2-10H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).