tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C25H36N4O4 — CID 18016093

IUPACtert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H36N4O4/c1-5-18-11-13-19(14-12-18)22(23(31)28-20-9-7-6-8-10-20)29(16-15-26)21(30)17-27-24(32)33-25(2,3)4/h11-14,20,22H,5-10,16-17H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyYOIOJFXQEZTEKV-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016093) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18016093
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H36N4O4/c1-5-18-11-13-19(14-12-18)22(23(31)28-20-9-7-6-8-10-20)29(16-15-26)21(30)17-27-24(32)33-25(2,3)4/h11-14,20,22H,5-10,16-17H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyYOIOJFXQEZTEKV-UHFFFAOYSA-N
XLogP3.62
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015523
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016018
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038893
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018568
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016318
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020728
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18016012
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017878
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016963
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016093) is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCc1ccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is YOIOJFXQEZTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-5-18-11-13-19(14-12-18)22(23(31)28-20-9-7-6-8-10-20)29(16-15-26)21(30)17-27-24(32)33-25(2,3)4/h11-14,20,22H,5-10,16-17H2,1-4H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).