tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H41N3O4 — CID 18212635

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H41N3O4/c1-8-24-17-19-26(20-18-24)29(30(37)35-28-22(2)13-12-14-23(28)3)36(7)31(38)27(21-25-15-10-9-11-16-25)34-32(39)40-33(4,5)6/h9-20,27,29H,8,21H2,1-7H3,(H,34,39)(H,35,37)
InChIKeyFLOORQPXAJOHKD-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.14
Rot. Bonds9

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212635) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18212635
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H41N3O4/c1-8-24-17-19-26(20-18-24)29(30(37)35-28-22(2)13-12-14-23(28)3)36(7)31(38)27(21-25-15-10-9-11-16-25)34-32(39)40-33(4,5)6/h9-20,27,29H,8,21H2,1-7H3,(H,34,39)(H,35,37)
InChIKeyFLOORQPXAJOHKD-UHFFFAOYSA-N
XLogP6.14
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 ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216340
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032343
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212500
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066828
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212620
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043593
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215767
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212605
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214255
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213115
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009828
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212635) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FLOORQPXAJOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-8-24-17-19-26(20-18-24)29(30(37)35-28-22(2)13-12-14-23(28)3)36(7)31(38)27(21-25-15-10-9-11-16-25)34-32(39)40-33(4,5)6/h9-20,27,29H,8,21H2,1-7H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 6.14, 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-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).