tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C23H32N4O5 — CID 18016018

IUPACtert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25-15-19(29)27(13-12-24)20(16-8-7-11-18(28)14-16)21(30)26-17-9-5-4-6-10-17/h7-8,11,14,17,20,28H,4-6,9-10,13,15H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyLFXSULDVEKONRT-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.76
Rot. Bonds7

About tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016018) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18016018
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25-15-19(29)27(13-12-24)20(16-8-7-11-18(28)14-16)21(30)26-17-9-5-4-6-10-17/h7-8,11,14,17,20,28H,4-6,9-10,13,15H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyLFXSULDVEKONRT-UHFFFAOYSA-N
XLogP2.76
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016093
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016318
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018643
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044488
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015523
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18015457
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016963
tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016083
tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016170

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016018) is tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is LFXSULDVEKONRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25-15-19(29)27(13-12-24)20(16-8-7-11-18(28)14-16)21(30)26-17-9-5-4-6-10-17/h7-8,11,14,17,20,28H,4-6,9-10,13,15H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).