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

C24H34N4O4 — CID 18015973

IUPACtert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O4/c1-17-10-8-9-13-19(17)21(22(30)27-18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h8-10,13,18,21H,5-7,11-12,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyHIZSEDOLPFOFJD-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.36
Rot. Bonds7

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

tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18015973) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18015973
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O4/c1-17-10-8-9-13-19(17)21(22(30)27-18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h8-10,13,18,21H,5-7,11-12,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyHIZSEDOLPFOFJD-UHFFFAOYSA-N
XLogP3.36
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016018
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016093
tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061573
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015568
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038953
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015838
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015343
tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015945
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18015973) is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is Cc1ccccc1C(C(=O)NC1CCCCC1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is HIZSEDOLPFOFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-17-10-8-9-13-19(17)21(22(30)27-18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h8-10,13,18,21H,5-7,11-12,15-16H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.36, 7 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-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).