[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

C28H35N5O4 — CID 58582002

IUPAC[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C28H35N5O4/c1-21(2)17-24(37-27(36)31-19-23-11-7-4-8-12-23)25(34)32-28(20-29)13-15-33(16-14-28)26(35)30-18-22-9-5-3-6-10-22/h3-12,21,24H,13-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t24-/m0/s1
InChIKeyRBTFHCNKGZLFGN-DEOSSOPVSA-N
MW505.62 g/mol
LogP3.71
Rot. Bonds9

About [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 58582002) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID58582002
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C28H35N5O4/c1-21(2)17-24(37-27(36)31-19-23-11-7-4-8-12-23)25(34)32-28(20-29)13-15-33(16-14-28)26(35)30-18-22-9-5-3-6-10-22/h3-12,21,24H,13-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t24-/m0/s1
InChIKeyRBTFHCNKGZLFGN-DEOSSOPVSA-N
XLogP3.71
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589422
cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
CID 23589503
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589273
[(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
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
4-(benzylamino)-4-cyano-N,N-dimethylpiperidine-1-carboxamide
CID 83269180
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 58582002) is [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is RBTFHCNKGZLFGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-21(2)17-24(37-27(36)31-19-23-11-7-4-8-12-23)25(34)32-28(20-29)13-15-33(16-14-28)26(35)30-18-22-9-5-3-6-10-22/h3-12,21,24H,13-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t24-/m0/s1.
What are the key properties of [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 505.62 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 58582002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).