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

C36H55N3O4 — CID 18049053

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1
InChIInChI=1S/C36H55N3O4/c1-10-11-12-13-14-15-22-39(34(41)30(23-25(2)3)37-35(42)43-36(7,8)9)32(29-21-16-18-26(4)24-29)33(40)38-31-27(5)19-17-20-28(31)6/h16-21,24-25,30,32H,10-15,22-23H2,1-9H3,(H,37,42)(H,38,40)
InChIKeyJLRJVUZQQJUOQZ-UHFFFAOYSA-N
MW593.85 g/mol
LogP8.42
Rot. Bonds15

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18049053) has the molecular formula C36H55N3O4 and a molecular weight of 593.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18049053
Molecular FormulaC36H55N3O4
Molecular Weight593.85 g/mol
Exact Mass593.42
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1
InChIInChI=1S/C36H55N3O4/c1-10-11-12-13-14-15-22-39(34(41)30(23-25(2)3)37-35(42)43-36(7,8)9)32(29-21-16-18-26(4)24-29)33(40)38-31-27(5)19-17-20-28(31)6/h16-21,24-25,30,32H,10-15,22-23H2,1-9H3,(H,37,42)(H,38,40)
InChIKeyJLRJVUZQQJUOQZ-UHFFFAOYSA-N
XLogP8.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048318
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-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049052
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-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048760
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-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048753
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047657
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049080
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066153
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047582
tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18049053) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JLRJVUZQQJUOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O4/c1-10-11-12-13-14-15-22-39(34(41)30(23-25(2)3)37-35(42)43-36(7,8)9)32(29-21-16-18-26(4)24-29)33(40)38-31-27(5)19-17-20-28(31)6/h16-21,24-25,30,32H,10-15,22-23H2,1-9H3,(H,37,42)(H,38,40).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 593.85 g/mol, XLogP of 8.42, 15 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-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18049053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).