(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione

C30H30N2O4 — CID 134314609

IUPAC(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione
SMILESC=C(C(=O)/C(O)=C\Nc1ccccc1)C(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O4/c1-21(28(34)26(33)20-31-24-16-9-4-10-17-24)30(36)32-19-11-18-25(32)29(35)27(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25,27,29,31,33,35H,1,11,18-19H2/b26-20+/t25-,29+/m1/s1
InChIKeyZMKKBZVBEHYXPK-GOGOEWFZSA-N
MW482.58 g/mol
LogP4.81
Rot. Bonds9

About (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione

(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione (PubChem CID 134314609) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione
PubChem CID134314609
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione
SMILESC=C(C(=O)/C(O)=C\Nc1ccccc1)C(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O4/c1-21(28(34)26(33)20-31-24-16-9-4-10-17-24)30(36)32-19-11-18-25(32)29(35)27(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25,27,29,31,33,35H,1,11,18-19H2/b26-20+/t25-,29+/m1/s1
InChIKeyZMKKBZVBEHYXPK-GOGOEWFZSA-N
XLogP4.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione with MolForge

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Related Compounds

tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one
CID 134282094
tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 58567904
2-(1,3-dioxol-4-yl)-1-[2-(1-hydroxy-2,2-diphenylethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 57138391
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 134314634
tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
CID 53496142
(2S)-2-(1,2-diphenylethyl)-N-methylpyrrolidine-1-carboxamide
CID 67926028

Frequently Asked Questions

What is the IUPAC name of (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione?
The IUPAC name of (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione (CID 134314609) is (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione is C=C(C(=O)/C(O)=C\Nc1ccccc1)C(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione?
The InChIKey is ZMKKBZVBEHYXPK-GOGOEWFZSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21(28(34)26(33)20-31-24-16-9-4-10-17-24)30(36)32-19-11-18-25(32)29(35)27(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25,27,29,31,33,35H,1,11,18-19H2/b26-20+/t25-,29+/m1/s1.
What are the key properties of (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione?
(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione has a molecular weight of 482.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione is sourced from PubChem (CID 134314609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).