tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate

C25H39N3O4 — CID 18009643

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O4/c1-16-13-14-17(2)20(15-16)21(22(29)27-19-11-9-8-10-12-19)28(7)23(30)18(3)26-24(31)32-25(4,5)6/h13-15,18-19,21H,8-12H2,1-7H3,(H,26,31)(H,27,29)
InChIKeyOMWDKHXGZLLTCW-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18009643) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18009643
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O4/c1-16-13-14-17(2)20(15-16)21(22(29)27-19-11-9-8-10-12-19)28(7)23(30)18(3)26-24(31)32-25(4,5)6/h13-15,18-19,21H,8-12H2,1-7H3,(H,26,31)(H,27,29)
InChIKeyOMWDKHXGZLLTCW-UHFFFAOYSA-N
XLogP4.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012493
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015343
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]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034723
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040708
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012148
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063223
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-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035293
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010183
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-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate (CID 18009643) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OMWDKHXGZLLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-16-13-14-17(2)20(15-16)21(22(29)27-19-11-9-8-10-12-19)28(7)23(30)18(3)26-24(31)32-25(4,5)6/h13-15,18-19,21H,8-12H2,1-7H3,(H,26,31)(H,27,29).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 4.17, 6 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]-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18009643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).