(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide

C23H29N3O3 — CID 159188016

IUPAC(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
SMILESCC(C)CC(CC(=O)/C=C/c1ccccc1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C23H29N3O3/c1-16(2)12-19(14-21(27)9-8-17-6-4-3-5-7-17)23(29)26-20(15-24)13-18-10-11-25-22(18)28/h3-9,16,18-20H,10-14H2,1-2H3,(H,25,28)(H,26,29)/b9-8+
InChIKeyKNSSQOIVHISNOA-CMDGGOBGSA-N
MW395.50 g/mol
LogP2.86
Rot. Bonds10

About (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide

(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide (PubChem CID 159188016) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
PubChem CID159188016
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
SMILESCC(C)CC(CC(=O)/C=C/c1ccccc1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C23H29N3O3/c1-16(2)12-19(14-21(27)9-8-17-6-4-3-5-7-17)23(29)26-20(15-24)13-18-10-11-25-22(18)28/h3-9,16,18-20H,10-14H2,1-2H3,(H,25,28)(H,26,29)/b9-8+
InChIKeyKNSSQOIVHISNOA-CMDGGOBGSA-N
XLogP2.86
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide
CID 167601943
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424338
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
CID 167141632
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide?
The IUPAC name of (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide (CID 159188016) is (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide.
What is the SMILES notation for (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide?
The canonical SMILES for (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide is CC(C)CC(CC(=O)/C=C/c1ccccc1)C(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide?
The InChIKey is KNSSQOIVHISNOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(2)12-19(14-21(27)9-8-17-6-4-3-5-7-17)23(29)26-20(15-24)13-18-10-11-25-22(18)28/h3-9,16,18-20H,10-14H2,1-2H3,(H,25,28)(H,26,29)/b9-8+.
What are the key properties of (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide?
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide has a molecular weight of 395.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide is sourced from PubChem (CID 159188016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).