(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide

C31H53N5O6 — CID 176958853

IUPAC(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide
SMILESCC(=O)C(CC1CCNC1=O)NC=O.CC(C)NC=O.CCC/C(C)=C/C(=O)NC(C(=O)N1CCCC1)C1CCCC1
InChIInChI=1S/C18H30N2O2.C9H14N2O3.C4H9NO/c1-3-8-14(2)13-16(21)19-17(15-9-4-5-10-15)18(22)20-11-6-7-12-20;1-6(13)8(11-5-12)4-7-2-3-10-9(7)14;1-4(2)5-3-6/h13,15,17H,3-12H2,1-2H3,(H,19,21);5,7-8H,2-4H2,1H3,(H,10,14)(H,11,12);3-4H,1-2H3,(H,5,6)/b14-13+;;
InChIKeyXBWQYEDHTVXHKN-QDBORUFSSA-N
MW591.79 g/mol
LogP2.39
Rot. Bonds13

About (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide

(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide (PubChem CID 176958853) has the molecular formula C31H53N5O6 and a molecular weight of 591.79 g/mol. Its IUPAC name is (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide.

Molecular Properties

Compound Name(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide
PubChem CID176958853
Molecular FormulaC31H53N5O6
Molecular Weight591.79 g/mol
Exact Mass591.40
IUPAC Name(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide
SMILESCC(=O)C(CC1CCNC1=O)NC=O.CC(C)NC=O.CCC/C(C)=C/C(=O)NC(C(=O)N1CCCC1)C1CCCC1
InChIInChI=1S/C18H30N2O2.C9H14N2O3.C4H9NO/c1-3-8-14(2)13-16(21)19-17(15-9-4-5-10-15)18(22)20-11-6-7-12-20;1-6(13)8(11-5-12)4-7-2-3-10-9(7)14;1-4(2)5-3-6/h13,15,17H,3-12H2,1-2H3,(H,19,21);5,7-8H,2-4H2,1H3,(H,10,14)(H,11,12);3-4H,1-2H3,(H,5,6)/b14-13+;;
InChIKeyXBWQYEDHTVXHKN-QDBORUFSSA-N
XLogP2.39
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.79
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide
CID 176958854
N-[(Z)-3-acetyl-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]formamide;methylcyclopentane;2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)hexanamide;propane
CID 176958767
2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane
CID 176958865
(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane
CID 166157226
1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3-methylbutanoylamino)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 177107708
methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744807
potassium;N-ethoxymethanamine;2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)hexanamide;3-[2-(oxidoamino)propyl]pyrrolidin-2-one
CID 176958705
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide?
The IUPAC name of (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide (CID 176958853) is (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide.
What is the SMILES notation for (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide?
The canonical SMILES for (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide is CC(=O)C(CC1CCNC1=O)NC=O.CC(C)NC=O.CCC/C(C)=C/C(=O)NC(C(=O)N1CCCC1)C1CCCC1.
What is the InChIKey of (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide?
The InChIKey is XBWQYEDHTVXHKN-QDBORUFSSA-N. The full InChI is InChI=1S/C18H30N2O2.C9H14N2O3.C4H9NO/c1-3-8-14(2)13-16(21)19-17(15-9-4-5-10-15)18(22)20-11-6-7-12-20;1-6(13)8(11-5-12)4-7-2-3-10-9(7)14;1-4(2)5-3-6/h13,15,17H,3-12H2,1-2H3,(H,19,21);5,7-8H,2-4H2,1H3,(H,10,14)(H,11,12);3-4H,1-2H3,(H,5,6)/b14-13+;;.
What are the key properties of (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide?
(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide has a molecular weight of 591.79 g/mol, XLogP of 2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide is sourced from PubChem (CID 176958853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).