cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate

C28H40N4O5 — CID 23589503

IUPACcyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C28H40N4O5/c1-21(2)17-24(37-26(34)30-18-22-9-5-3-6-10-22)25(33)31-28(20-29)13-15-32(16-14-28)27(35)36-19-23-11-7-4-8-12-23/h3,5-6,9-10,21,23-24H,4,7-8,11-19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyJLYIOTIAKUCIQT-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.52
Rot. Bonds9

About cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate

cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate (PubChem CID 23589503) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
PubChem CID23589503
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Namecyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)OCC2CCCCC2)CC1
InChIInChI=1S/C28H40N4O5/c1-21(2)17-24(37-26(34)30-18-22-9-5-3-6-10-22)25(33)31-28(20-29)13-15-32(16-14-28)27(35)36-19-23-11-7-4-8-12-23/h3,5-6,9-10,21,23-24H,4,7-8,11-19H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyJLYIOTIAKUCIQT-UHFFFAOYSA-N
XLogP4.52
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589422
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
CID 58582105
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589273
ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
CID 69415923
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
N-(1-cyanocyclohexyl)-2-[4-(phenoxymethyl)piperidin-1-yl]propanamide
CID 128947363
2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
CID 54229060
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate (CID 23589503) is cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate is CC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)OCC2CCCCC2)CC1.
What is the InChIKey of cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate?
The InChIKey is JLYIOTIAKUCIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-21(2)17-24(37-26(34)30-18-22-9-5-3-6-10-22)25(33)31-28(20-29)13-15-32(16-14-28)27(35)36-19-23-11-7-4-8-12-23/h3,5-6,9-10,21,23-24H,4,7-8,11-19H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate?
cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 23589503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).