tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate

C23H34N4O4 — CID 18016135

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O4/c1-7-8-12-25-21(29)20(18-10-9-16(2)14-17(18)3)27(13-11-24)19(28)15-26-22(30)31-23(4,5)6/h9-10,14,20H,7-8,12-13,15H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyFTJNATZRNBJLKQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.14
Rot. Bonds9

About tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016135) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate
PubChem CID18016135
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O4/c1-7-8-12-25-21(29)20(18-10-9-16(2)14-17(18)3)27(13-11-24)19(28)15-26-22(30)31-23(4,5)6/h9-10,14,20H,7-8,12-13,15H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyFTJNATZRNBJLKQ-UHFFFAOYSA-N
XLogP3.14
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016137
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
methyl 2-[[2-(2,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020422
tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020693
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018703
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017279
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020698
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18016012
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058600
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate (CID 18016135) is tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is FTJNATZRNBJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-7-8-12-25-21(29)20(18-10-9-16(2)14-17(18)3)27(13-11-24)19(28)15-26-22(30)31-23(4,5)6/h9-10,14,20H,7-8,12-13,15H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).