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

C30H43N3O4 — CID 18039918

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
InChIInChI=1S/C30H43N3O4/c1-10-18-33(28(35)24(19(2)3)32-29(36)37-30(7,8)9)26(23-17-12-11-14-20(23)4)27(34)31-25-21(5)15-13-16-22(25)6/h11-17,19,24,26H,10,18H2,1-9H3,(H,31,34)(H,32,36)
InChIKeyXAUSVJFLFABBAE-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.08
Rot. Bonds9

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039918) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039918
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
InChIInChI=1S/C30H43N3O4/c1-10-18-33(28(35)24(19(2)3)32-29(36)37-30(7,8)9)26(23-17-12-11-14-20(23)4)27(34)31-25-21(5)15-13-16-22(25)6/h11-17,19,24,26H,10,18H2,1-9H3,(H,31,34)(H,32,36)
InChIKeyXAUSVJFLFABBAE-UHFFFAOYSA-N
XLogP6.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.08
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-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039813
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011417
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042003
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014838
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043428
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040140
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
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039977
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041973
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041943
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039918) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)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]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XAUSVJFLFABBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-10-18-33(28(35)24(19(2)3)32-29(36)37-30(7,8)9)26(23-17-12-11-14-20(23)4)27(34)31-25-21(5)15-13-16-22(25)6/h11-17,19,24,26H,10,18H2,1-9H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 6.08, 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-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).