tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H45N3O4 — CID 18045840

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C31H45N3O4/c1-10-17-34(29(36)26(18-20(2)3)33-30(37)38-31(7,8)9)27(24-19-21(4)15-16-22(24)5)28(35)32-25-14-12-11-13-23(25)6/h11-16,19-20,26-27H,10,17-18H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyOKXKCZPJMKHENS-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.47
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045840) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045840
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C31H45N3O4/c1-10-17-34(29(36)26(18-20(2)3)33-30(37)38-31(7,8)9)27(24-19-21(4)15-16-22(24)5)28(35)32-25-14-12-11-13-23(25)6/h11-16,19-20,26-27H,10,17-18H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyOKXKCZPJMKHENS-UHFFFAOYSA-N
XLogP6.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037860
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047259
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046695
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045838
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048780
tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049830
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034443
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214672
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064935
tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047490
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045840) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OKXKCZPJMKHENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-10-17-34(29(36)26(18-20(2)3)33-30(37)38-31(7,8)9)27(24-19-21(4)15-16-22(24)5)28(35)32-25-14-12-11-13-23(25)6/h11-16,19-20,26-27H,10,17-18H2,1-9H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).