tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C23H33N3O4 — CID 18015819

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C23H33N3O4/c1-10-26(18(27)14-24-21(29)30-23(7,8)9)19(20(28)25-22(4,5)6)17-12-15(2)11-16(3)13-17/h1,11-13,19H,14H2,2-9H3,(H,24,29)(H,25,28)
InChIKeyUNIQTWZLENWRCZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015819) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015819
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C23H33N3O4/c1-10-26(18(27)14-24-21(29)30-23(7,8)9)19(20(28)25-22(4,5)6)17-12-15(2)11-16(3)13-17/h1,11-13,19H,14H2,2-9H3,(H,24,29)(H,25,28)
InChIKeyUNIQTWZLENWRCZ-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.20
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-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015699
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015822
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015824
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015826
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015700
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-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044319
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18015262
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067119
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017424
tert-butyl N-[2-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015895
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015819) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=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-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is UNIQTWZLENWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-10-26(18(27)14-24-21(29)30-23(7,8)9)19(20(28)25-22(4,5)6)17-12-15(2)11-16(3)13-17/h1,11-13,19H,14H2,2-9H3,(H,24,29)(H,25,28).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 415.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).