tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate

C26H37N3O4 — CID 18010183

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C26H37N3O4/c1-8-29(24(31)19(4)27-25(32)33-26(5,6)7)22(20-15-14-17(2)18(3)16-20)23(30)28-21-12-10-9-11-13-21/h1,14-16,19,21-22H,9-13H2,2-7H3,(H,27,32)(H,28,30)
InChIKeyHIGGAWRYAGBLCP-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010183) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010183
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C26H37N3O4/c1-8-29(24(31)19(4)27-25(32)33-26(5,6)7)22(20-15-14-17(2)18(3)16-20)23(30)28-21-12-10-9-11-13-21/h1,14-16,19,21-22H,9-13H2,2-7H3,(H,27,32)(H,28,30)
InChIKeyHIGGAWRYAGBLCP-UHFFFAOYSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032983
tert-butyl N-[1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010223
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18009643
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035548
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012343
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021493
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026713
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030418
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014338
tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (CID 18010183) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HIGGAWRYAGBLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-8-29(24(31)19(4)27-25(32)33-26(5,6)7)22(20-15-14-17(2)18(3)16-20)23(30)28-21-12-10-9-11-13-21/h1,14-16,19,21-22H,9-13H2,2-7H3,(H,27,32)(H,28,30).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.13, 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-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).