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

C33H49N3O4 — CID 18047223

IUPACtert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1C
InChIInChI=1S/C33H49N3O4/c1-11-12-19-36(31(38)27(20-21(2)3)34-32(39)40-33(8,9)10)29(26-18-14-15-22(4)25(26)7)30(37)35-28-23(5)16-13-17-24(28)6/h13-18,21,27,29H,11-12,19-20H2,1-10H3,(H,34,39)(H,35,37)
InChIKeyUIENZGDLEYOGGU-UHFFFAOYSA-N
MW551.77 g/mol
LogP7.17
Rot. Bonds11

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

tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047223) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18047223
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1C
InChIInChI=1S/C33H49N3O4/c1-11-12-19-36(31(38)27(20-21(2)3)34-32(39)40-33(8,9)10)29(26-18-14-15-22(4)25(26)7)30(37)35-28-23(5)16-13-17-24(28)6/h13-18,21,27,29H,11-12,19-20H2,1-10H3,(H,34,39)(H,35,37)
InChIKeyUIENZGDLEYOGGU-UHFFFAOYSA-N
XLogP7.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 57.17
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]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048753
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047215
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047208
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037533
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047823
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048357
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049248
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047508
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216685
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047748
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048182
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047223) is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UIENZGDLEYOGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-11-12-19-36(31(38)27(20-21(2)3)34-32(39)40-33(8,9)10)29(26-18-14-15-22(4)25(26)7)30(37)35-28-23(5)16-13-17-24(28)6/h13-18,21,27,29H,11-12,19-20H2,1-10H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).