tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C27H34N4O4 — CID 18010308

IUPACtert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O4/c1-17-11-13-21(14-12-17)23(24(32)30-22-18(2)9-8-10-19(22)3)31(16-15-28)25(33)20(4)29-26(34)35-27(5,6)7/h8-14,20,23H,16H2,1-7H3,(H,29,34)(H,30,32)
InChIKeyPFNFOCDGUOSPIN-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010308) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010308
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nametert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O4/c1-17-11-13-21(14-12-17)23(24(32)30-22-18(2)9-8-10-19(22)3)31(16-15-28)25(33)20(4)29-26(34)35-27(5,6)7/h8-14,20,23H,16H2,1-7H3,(H,29,34)(H,30,32)
InChIKeyPFNFOCDGUOSPIN-UHFFFAOYSA-N
XLogP4.56
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.56
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-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010488
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027408
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012873
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038988
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067338
tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050193
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055998
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038883
tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050298
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009828
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067307
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010308) is tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PFNFOCDGUOSPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17-11-13-21(14-12-17)23(24(32)30-22-18(2)9-8-10-19(22)3)31(16-15-28)25(33)20(4)29-26(34)35-27(5,6)7/h8-14,20,23H,16H2,1-7H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).