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

C33H39N3O4 — CID 18212620

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H39N3O4/c1-8-24-18-13-19-26(20-24)29(30(37)35-28-22(2)14-12-15-23(28)3)36(7)31(38)27(21-25-16-10-9-11-17-25)34-32(39)40-33(4,5)6/h8-20,27,29H,1,21H2,2-7H3,(H,34,39)(H,35,37)
InChIKeyTUUZVSJDAPREEC-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.22
Rot. Bonds9

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212620) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18212620
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H39N3O4/c1-8-24-18-13-19-26(20-24)29(30(37)35-28-22(2)14-12-15-23(28)3)36(7)31(38)27(21-25-16-10-9-11-17-25)34-32(39)40-33(4,5)6/h8-20,27,29H,1,21H2,2-7H3,(H,34,39)(H,35,37)
InChIKeyTUUZVSJDAPREEC-UHFFFAOYSA-N
XLogP6.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212635
tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 18066530
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214614
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215184
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-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066529
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217179
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-[cyclobutyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215182
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055124
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212050
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212620) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is TUUZVSJDAPREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-8-24-18-13-19-26(20-24)29(30(37)35-28-22(2)14-12-15-23(28)3)36(7)31(38)27(21-25-16-10-9-11-17-25)34-32(39)40-33(4,5)6/h8-20,27,29H,1,21H2,2-7H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.22, 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-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).