tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C22H31N3O4 — CID 18015699

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C22H31N3O4/c1-9-25(17(26)14-23-20(28)29-22(6,7)8)18(19(27)24-21(3,4)5)16-12-10-11-15(2)13-16/h1,10-13,18H,14H2,2-8H3,(H,23,28)(H,24,27)
InChIKeyBPXRLZSIVAMXGK-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.89
Rot. Bonds5

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

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015699) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015699
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C22H31N3O4/c1-9-25(17(26)14-23-20(28)29-22(6,7)8)18(19(27)24-21(3,4)5)16-12-10-11-15(2)13-16/h1,10-13,18H,14H2,2-8H3,(H,23,28)(H,24,27)
InChIKeyBPXRLZSIVAMXGK-UHFFFAOYSA-N
XLogP2.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.89
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-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015819
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015700
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015824
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017694
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019974
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015822
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015792
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-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015895
tert-butyl N-[2-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015899
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015699) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is BPXRLZSIVAMXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-9-25(17(26)14-23-20(28)29-22(6,7)8)18(19(27)24-21(3,4)5)16-12-10-11-15(2)13-16/h1,10-13,18H,14H2,2-8H3,(H,23,28)(H,24,27).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 2.89, 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-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).