[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

C26H30N4O4 — CID 23589273

IUPAC[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C26H30N4O4/c1-19(2)13-22(34-25(33)28-15-20-9-5-3-6-10-20)24(32)29-26(17-27)14-23(31)30(18-26)16-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyDPAULBVYYGWXAN-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.14
Rot. Bonds9

About [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 23589273) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID23589273
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C26H30N4O4/c1-19(2)13-22(34-25(33)28-15-20-9-5-3-6-10-20)24(32)29-26(17-27)14-23(31)30(18-26)16-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyDPAULBVYYGWXAN-UHFFFAOYSA-N
XLogP3.14
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
[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-[(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-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10137979
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
2-benzyl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decane-8-carbonitrile
CID 118666320
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877

Frequently Asked Questions

What is the IUPAC name of [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 23589273) is [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is DPAULBVYYGWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19(2)13-22(34-25(33)28-15-20-9-5-3-6-10-20)24(32)29-26(17-27)14-23(31)30(18-26)16-21-11-7-4-8-12-21/h3-12,19,22H,13-16,18H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 462.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 23589273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).