tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C33H41N3O4 — CID 68795069

IUPACtert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CCN(C(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C33H41N3O4/c1-22-13-16-26(17-14-22)19-20-36(28-18-15-23(2)24(3)21-28)31(38)29(27-11-9-8-10-12-27)35-30(37)25(4)34-32(39)40-33(5,6)7/h8-18,21,25,29H,19-20H2,1-7H3,(H,34,39)(H,35,37)
InChIKeyQQCRJULKWLOMAR-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 68795069) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID68795069
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nametert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CCN(C(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C33H41N3O4/c1-22-13-16-26(17-14-22)19-20-36(28-18-15-23(2)24(3)21-28)31(38)29(27-11-9-8-10-12-27)35-30(37)25(4)34-32(39)40-33(5,6)7/h8-18,21,25,29H,19-20H2,1-7H3,(H,34,39)(H,35,37)
InChIKeyQQCRJULKWLOMAR-UHFFFAOYSA-N
XLogP5.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate
CID 151983503
tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68935412
tert-butyl N-[1-(2,3-dihydrothiophen-5-yl)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxoethyl]carbamate
CID 71031579
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[(1S)-2-[2-(4-fluorophenyl)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 69267743
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-amino-N-[2-(4-cyanophenyl)ethyl]-N-(3,4-dimethylphenyl)-2-phenylacetamide;hydrochloride
CID 68727133
(2S)-2-amino-N-[2-(3,4-difluorophenyl)ethyl]-N-(3,4-dimethylphenyl)-2-phenylacetamide
CID 25182506
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 68795069) is tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(CCN(C(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)c2ccccc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QQCRJULKWLOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-22-13-16-26(17-14-22)19-20-36(28-18-15-23(2)24(3)21-28)31(38)29(27-11-9-8-10-12-27)35-30(37)25(4)34-32(39)40-33(5,6)7/h8-18,21,25,29H,19-20H2,1-7H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68795069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).