[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

C23H34N4O3 — CID 10180053

IUPAC[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCCN1CCCCC(C#N)(NC(=O)[C@H](CC(C)C)OC(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H34N4O3/c1-4-27-13-9-8-12-23(16-24,17-27)26-21(28)20(14-18(2)3)30-22(29)25-15-19-10-6-5-7-11-19/h5-7,10-11,18,20H,4,8-9,12-15,17H2,1-3H3,(H,25,29)(H,26,28)/t20-,23?/m0/s1
InChIKeyAHNJPQREXKFCQU-AJZOCDQUSA-N
MW414.55 g/mol
LogP3.21
Rot. Bonds8

About [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 10180053) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID10180053
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCCN1CCCCC(C#N)(NC(=O)[C@H](CC(C)C)OC(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H34N4O3/c1-4-27-13-9-8-12-23(16-24,17-27)26-21(28)20(14-18(2)3)30-22(29)25-15-19-10-6-5-7-11-19/h5-7,10-11,18,20H,4,8-9,12-15,17H2,1-3H3,(H,25,29)(H,26,28)/t20-,23?/m0/s1
InChIKeyAHNJPQREXKFCQU-AJZOCDQUSA-N
XLogP3.21
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate with MolForge

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Launch Full Analysis

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
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589273
cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
CID 23589503
[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
CID 58582105
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-5-methyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582116
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-2-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582068
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582024
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582067
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10137979

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 10180053) is [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CCN1CCCCC(C#N)(NC(=O)[C@H](CC(C)C)OC(=O)NCc2ccccc2)C1.
What is the InChIKey of [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is AHNJPQREXKFCQU-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-4-27-13-9-8-12-23(16-24,17-27)26-21(28)20(14-18(2)3)30-22(29)25-15-19-10-6-5-7-11-19/h5-7,10-11,18,20H,4,8-9,12-15,17H2,1-3H3,(H,25,29)(H,26,28)/t20-,23?/m0/s1.
What are the key properties of [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 414.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 10180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).