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

C26H31N5O4 — CID 23589422

IUPAC[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H31N5O4/c1-19(2)15-22(35-25(34)28-16-20-9-5-3-6-10-20)23(32)30-26(17-27)13-14-31(18-26)24(33)29-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyTVDOKVKIOUEOTN-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.64
Rot. Bonds8

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

[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 23589422) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID23589422
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H31N5O4/c1-19(2)15-22(35-25(34)28-16-20-9-5-3-6-10-20)23(32)30-26(17-27)13-14-31(18-26)24(33)29-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyTVDOKVKIOUEOTN-UHFFFAOYSA-N
XLogP3.64
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
CID 23589503
[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
4-(benzylamino)-4-cyano-N,N-dimethylpiperidine-1-carboxamide
CID 83269180
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
1-N-benzyl-4-N-(4-cyanophenyl)piperazine-1,4-dicarboxamide
CID 23820519
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10137979
4-N-benzyl-1-N-(4-ethylphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998873

Frequently Asked Questions

What is the IUPAC name of [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 23589422) is [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is TVDOKVKIOUEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-19(2)15-22(35-25(34)28-16-20-9-5-3-6-10-20)23(32)30-26(17-27)13-14-31(18-26)24(33)29-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,34)(H,29,33)(H,30,32).
What are the key properties of [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 477.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 23589422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).