(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide

C28H40N2O6 — CID 18922159

IUPAC(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
SMILESCC(C)=CCCN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H36N2O2.C4H4O4/c1-19(2)9-8-16-26-17-14-22(15-18-26)25-23(27)24(28,21-12-6-7-13-21)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-5,9-11,21-22,28H,6-8,12-18H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHUCQUCITPHOUAC-WLHGVMLRSA-N
MW500.64 g/mol
LogP3.71
Rot. Bonds9

About (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide

(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide (PubChem CID 18922159) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
PubChem CID18922159
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
SMILESCC(C)=CCCN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H36N2O2.C4H4O4/c1-19(2)9-8-16-26-17-14-22(15-18-26)25-23(27)24(28,21-12-6-7-13-21)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-5,9-11,21-22,28H,6-8,12-18H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHUCQUCITPHOUAC-WLHGVMLRSA-N
XLogP3.71
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-[(3S)-3-hydroxycyclopentyl]-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
CID 102016687
(2R)-2-[(3S)-3-fluorocyclopentyl]-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
CID 102016689
2-cyclopentyl-N-[1-(cyclopentylmethyl)piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 10810094
2-cyclopentyl-2-hydroxy-N-[1-(3-methylpent-4-ynyl)piperidin-4-yl]-2-phenylacetamide
CID 18922142
2-cyclopentyl-2-hydroxy-N-[1-[2-(5-methylcyclopenten-1-yl)ethyl]piperidin-4-yl]-2-phenylacetamide
CID 18922048
(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
CID 10008480
2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
CID 16718142
tert-butyl 4-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)amino]piperidine-1-carboxylate
CID 23289906
N-[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 18922005
2-cyclopentyl-2-hydroxy-2-phenyl-N-[1-(quinolin-2-ylmethyl)piperidin-4-yl]acetamide
CID 23289915
2-cyclopentyl-2-hydroxy-N-[1-[[4-(hydroxymethyl)-2-pyridinyl]methyl]piperidin-4-yl]-2-phenylacetamide
CID 23289921
2-cyclohexyl-2-hydroxy-N-[[3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 10430882

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide?
The IUPAC name of (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide (CID 18922159) is (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide?
The canonical SMILES for (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide is CC(C)=CCCN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide?
The InChIKey is HUCQUCITPHOUAC-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H36N2O2.C4H4O4/c1-19(2)9-8-16-26-17-14-22(15-18-26)25-23(27)24(28,21-12-6-7-13-21)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-5,9-11,21-22,28H,6-8,12-18H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide?
(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide has a molecular weight of 500.64 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 18922159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).