(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine

C26H35N3O3 — CID 135476764

IUPAC(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine
SMILESCC[C@@H](C)[C@@H]1NC(=O)/C(=C(\C)O)C1=O.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C16H20N2.C10H15NO3/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h1-10,17-18H,11-14H2;5,8,12H,4H2,1-3H3,(H,11,14)/b;7-6+/t;5-,8+/m.1/s1
InChIKeyRJXIEKYGQXKCJL-NODMZVMPSA-N
MW437.58 g/mol
LogP3.50
Rot. Bonds9

About (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine

(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine (PubChem CID 135476764) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine.

Molecular Properties

Compound Name(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine
PubChem CID135476764
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine
SMILESCC[C@@H](C)[C@@H]1NC(=O)/C(=C(\C)O)C1=O.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C16H20N2.C10H15NO3/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h1-10,17-18H,11-14H2;5,8,12H,4H2,1-3H3,(H,11,14)/b;7-6+/t;5-,8+/m.1/s1
InChIKeyRJXIEKYGQXKCJL-NODMZVMPSA-N
XLogP3.50
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine?
The IUPAC name of (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine (CID 135476764) is (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine.
What is the SMILES notation for (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine?
The canonical SMILES for (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine is CC[C@@H](C)[C@@H]1NC(=O)/C(=C(\C)O)C1=O.c1ccc(CNCCNCc2ccccc2)cc1.
What is the InChIKey of (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine?
The InChIKey is RJXIEKYGQXKCJL-NODMZVMPSA-N. The full InChI is InChI=1S/C16H20N2.C10H15NO3/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h1-10,17-18H,11-14H2;5,8,12H,4H2,1-3H3,(H,11,14)/b;7-6+/t;5-,8+/m.1/s1.
What are the key properties of (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine?
(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine has a molecular weight of 437.58 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine is sourced from PubChem (CID 135476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).