tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H43N3O4 — CID 18214672

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1C
InChIInChI=1S/C34H43N3O4/c1-8-20-37(32(39)29(22-26-15-10-9-11-16-26)36-33(40)41-34(5,6)7)30(27-19-18-23(2)21-25(27)4)31(38)35-28-17-13-12-14-24(28)3/h9-19,21,29-30H,8,20,22H2,1-7H3,(H,35,38)(H,36,40)
InChIKeyCLNUVZLJLHGLDQ-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.67
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214672) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18214672
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1C
InChIInChI=1S/C34H43N3O4/c1-8-20-37(32(39)29(22-26-15-10-9-11-16-26)36-33(40)41-34(5,6)7)30(27-19-18-23(2)21-25(27)4)31(38)35-28-17-13-12-14-24(28)3/h9-19,21,29-30H,8,20,22H2,1-7H3,(H,35,38)(H,36,40)
InChIKeyCLNUVZLJLHGLDQ-UHFFFAOYSA-N
XLogP6.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062880
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216091
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18068415
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217072
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18034385
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218086
tert-butyl N-[1-[butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058605
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216637
tert-butyl N-[4-amino-1-[butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052905
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217777
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18068430
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214672) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CLNUVZLJLHGLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-8-20-37(32(39)29(22-26-15-10-9-11-16-26)36-33(40)41-34(5,6)7)30(27-19-18-23(2)21-25(27)4)31(38)35-28-17-13-12-14-24(28)3/h9-19,21,29-30H,8,20,22H2,1-7H3,(H,35,38)(H,36,40).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 557.74 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).