tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H41N3O4 — CID 18020823

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
InChIInChI=1S/C29H41N3O4/c1-10-18(2)24(31-28(35)36-29(6,7)8)27(34)32(9)25(22-17-12-11-14-19(22)3)26(33)30-23-20(4)15-13-16-21(23)5/h11-18,24-25H,10H2,1-9H3,(H,30,33)(H,31,35)
InChIKeyQARLPVYIMPVNIO-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18020823) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18020823
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
InChIInChI=1S/C29H41N3O4/c1-10-18(2)24(31-28(35)36-29(6,7)8)27(34)32(9)25(22-17-12-11-14-19(22)3)26(33)30-23-20(4)15-13-16-21(23)5/h11-18,24-25H,10H2,1-9H3,(H,30,33)(H,31,35)
InChIKeyQARLPVYIMPVNIO-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022818
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020912
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020819
tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024527
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021030
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021078
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022532
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024753
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039918
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021168
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024093
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18020823) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QARLPVYIMPVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-10-18(2)24(31-28(35)36-29(6,7)8)27(34)32(9)25(22-17-12-11-14-19(22)3)26(33)30-23-20(4)15-13-16-21(23)5/h11-18,24-25H,10H2,1-9H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.69, 8 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-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).