tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate

C28H39N3O4 — CID 18018704

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C28H39N3O4/c1-7-8-16-31(24(32)19-30-27(34)35-28(4,5)6)25(23-15-14-20(2)17-21(23)3)26(33)29-18-22-12-10-9-11-13-22/h9-15,17,25H,7-8,16,18-19H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyJQPYXFAHRZQRJP-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.81
Rot. Bonds10

About tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate (PubChem CID 18018704) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
PubChem CID18018704
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C28H39N3O4/c1-7-8-16-31(24(32)19-30-27(34)35-28(4,5)6)25(23-15-14-20(2)17-21(23)3)26(33)29-18-22-12-10-9-11-13-22/h9-15,17,25H,7-8,16,18-19H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyJQPYXFAHRZQRJP-UHFFFAOYSA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017279
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013574
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019124
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014144
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014999
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047204
methyl 2-[[2-(2,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020422
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020693
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018703
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate (CID 18018704) is tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate?
The InChIKey is JQPYXFAHRZQRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-7-8-16-31(24(32)19-30-27(34)35-28(4,5)6)25(23-15-14-20(2)17-21(23)3)26(33)29-18-22-12-10-9-11-13-22/h9-15,17,25H,7-8,16,18-19H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 4.81, 10 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-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).