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

C30H49N3O4 — CID 18045838

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-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)NC1CCCCC1)c1cc(C)ccc1C
InChIInChI=1S/C30H49N3O4/c1-9-17-33(28(35)25(18-20(2)3)32-29(36)37-30(6,7)8)26(24-19-21(4)15-16-22(24)5)27(34)31-23-13-11-10-12-14-23/h15-16,19-20,23,25-26H,9-14,17-18H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyWIXXYCIROQJNLS-UHFFFAOYSA-N
MW515.74 g/mol
LogP5.97
Rot. Bonds10

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045838) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045838
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-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)NC1CCCCC1)c1cc(C)ccc1C
InChIInChI=1S/C30H49N3O4/c1-9-17-33(28(35)25(18-20(2)3)32-29(36)37-30(6,7)8)26(24-19-21(4)15-16-22(24)5)27(34)31-23-13-11-10-12-14-23/h15-16,19-20,23,25-26H,9-14,17-18H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyWIXXYCIROQJNLS-UHFFFAOYSA-N
XLogP5.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044983
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036433
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037858
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013633
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056953
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045840
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216725
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-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034723
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034243
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045838) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-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)NC1CCCCC1)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is WIXXYCIROQJNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-9-17-33(28(35)25(18-20(2)3)32-29(36)37-30(6,7)8)26(24-19-21(4)15-16-22(24)5)27(34)31-23-13-11-10-12-14-23/h15-16,19-20,23,25-26H,9-14,17-18H2,1-8H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 515.74 g/mol, XLogP of 5.97, 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-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).