(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione

C24H37NO4 — CID 143355408

IUPAC(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione
SMILESCCC[C@H](/C=C/C(=O)[C@@H]1[C@H](C)CCN1C(=O)[C@@H](C)C1CCCCC1)C(=O)C(C)=O
InChIInChI=1S/C24H37NO4/c1-5-9-20(23(28)18(4)26)12-13-21(27)22-16(2)14-15-25(22)24(29)17(3)19-10-7-6-8-11-19/h12-13,16-17,19-20,22H,5-11,14-15H2,1-4H3/b13-12+/t16-,17+,20-,22+/m1/s1
InChIKeyNXDSZILQEJNBOV-XSMAIVMPSA-N
MW403.56 g/mol
LogP4.14
Rot. Bonds9

About (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione

(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione (PubChem CID 143355408) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione.

Molecular Properties

Compound Name(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione
PubChem CID143355408
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione
SMILESCCC[C@H](/C=C/C(=O)[C@@H]1[C@H](C)CCN1C(=O)[C@@H](C)C1CCCCC1)C(=O)C(C)=O
InChIInChI=1S/C24H37NO4/c1-5-9-20(23(28)18(4)26)12-13-21(27)22-16(2)14-15-25(22)24(29)17(3)19-10-7-6-8-11-19/h12-13,16-17,19-20,22H,5-11,14-15H2,1-4H3/b13-12+/t16-,17+,20-,22+/m1/s1
InChIKeyNXDSZILQEJNBOV-XSMAIVMPSA-N
XLogP4.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 10154841
1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 11289782
1-[2-(2,2-dimethylpropanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 57581844
(3R,5R)-3-acetyl-1-dec-2-enoyl-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 69861244
1-[(2S)-1-acetyl-4-(2-ethenylpent-4-enyl)pyrrolidin-2-yl]ethanone;ethane
CID 143012110
2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate
CID 143354007
2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate
CID 143361639
(2S)-2-cyclohexyl-N-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-N-methylpropanamide
CID 149031771
(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 156846411
(2R)-N-[(2S,5Z)-1-(cycloocten-1-yl)-1,4-dioxo-5-[(2S)-2-prop-2-enoylcyclohexylidene]pentan-2-yl]-N-methyl-2-(2-methylpropyl)pent-4-enamide
CID 164167033
(5R)-3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 10154840
(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 44603890

Frequently Asked Questions

What is the IUPAC name of (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione?
The IUPAC name of (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione (CID 143355408) is (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione.
What is the SMILES notation for (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione?
The canonical SMILES for (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione is CCC[C@H](/C=C/C(=O)[C@@H]1[C@H](C)CCN1C(=O)[C@@H](C)C1CCCCC1)C(=O)C(C)=O.
What is the InChIKey of (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione?
The InChIKey is NXDSZILQEJNBOV-XSMAIVMPSA-N. The full InChI is InChI=1S/C24H37NO4/c1-5-9-20(23(28)18(4)26)12-13-21(27)22-16(2)14-15-25(22)24(29)17(3)19-10-7-6-8-11-19/h12-13,16-17,19-20,22H,5-11,14-15H2,1-4H3/b13-12+/t16-,17+,20-,22+/m1/s1.
What are the key properties of (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione?
(E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione has a molecular weight of 403.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-1-[(2S,3R)-1-[(2S)-2-cyclohexylpropanoyl]-3-methylpyrrolidin-2-yl]-4-propylhept-2-ene-1,5,6-trione is sourced from PubChem (CID 143355408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).