tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C32H46N4O5 — CID 18064053

IUPACtert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C
InChIInChI=1S/C32H46N4O5/c1-19-14-15-23(18-22(19)4)27(28(38)35-26-20(2)12-11-13-21(26)3)36(31(5,6)7)29(39)24(16-17-25(33)37)34-30(40)41-32(8,9)10/h11-15,18,24,27H,16-17H2,1-10H3,(H2,33,37)(H,34,40)(H,35,38)
InChIKeyOHTHUHJDTYBZGO-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.39
Rot. Bonds9

About tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064053) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18064053
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Nametert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C
InChIInChI=1S/C32H46N4O5/c1-19-14-15-23(18-22(19)4)27(28(38)35-26-20(2)12-11-13-21(26)3)36(31(5,6)7)29(39)24(16-17-25(33)37)34-30(40)41-32(8,9)10/h11-15,18,24,27H,16-17H2,1-10H3,(H2,33,37)(H,34,40)(H,35,38)
InChIKeyOHTHUHJDTYBZGO-UHFFFAOYSA-N
XLogP5.39
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064052
tert-butyl N-[5-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064044
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066048
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063870
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063885
tert-butyl N-[5-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063915
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061533
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063482
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064998
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058173
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062463
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064053) is tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is OHTHUHJDTYBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-19-14-15-23(18-22(19)4)27(28(38)35-26-20(2)12-11-13-21(26)3)36(31(5,6)7)29(39)24(16-17-25(33)37)34-30(40)41-32(8,9)10/h11-15,18,24,27H,16-17H2,1-10H3,(H2,33,37)(H,34,40)(H,35,38).
What are the key properties of tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).