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

C25H33N3O4 — CID 18015254

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-17-12-18(2)14-20(13-17)22(23(30)26-15-19-10-8-7-9-11-19)28(6)21(29)16-27-24(31)32-25(3,4)5/h7-14,22H,15-16H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyKYYNDTMUGYFQPZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.64
Rot. Bonds7

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

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015254) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015254
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-17-12-18(2)14-20(13-17)22(23(30)26-15-19-10-8-7-9-11-19)28(6)21(29)16-27-24(31)32-25(3,4)5/h7-14,22H,15-16H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyKYYNDTMUGYFQPZ-UHFFFAOYSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015824
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015239
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016679
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015255
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18015262
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017129
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015256
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019124
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015254) is tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is Cc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is KYYNDTMUGYFQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-12-18(2)14-20(13-17)22(23(30)26-15-19-10-8-7-9-11-19)28(6)21(29)16-27-24(31)32-25(3,4)5/h7-14,22H,15-16H2,1-6H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 3.64, 7 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-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).