bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate

C44H54N4O19 — CID 131711582

IUPACbis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate
SMILESC1CNCCN1.C1CNCCN1.O.O.O.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/2C18H14O8.2C4H10N2.3H2O/c2*19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;2*1-2-6-4-3-5-1;;;/h2*1-10,25-26H,(H,21,22)(H,23,24);2*5-6H,1-4H2;3*1H2/t2*17-,18-;;;;;/m11...../s1
InChIKeyKRPJPURIHBCMNI-WSJOXZLASA-N
MW942.92 g/mol
LogP-3.35
Rot. Bonds14

About bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate

bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate (PubChem CID 131711582) has the molecular formula C44H54N4O19 and a molecular weight of 942.92 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate.

Molecular Properties

Compound Namebis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate
PubChem CID131711582
Molecular FormulaC44H54N4O19
Molecular Weight942.92 g/mol
Exact Mass942.34
IUPAC Namebis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate
SMILESC1CNCCN1.C1CNCCN1.O.O.O.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/2C18H14O8.2C4H10N2.3H2O/c2*19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;2*1-2-6-4-3-5-1;;;/h2*1-10,25-26H,(H,21,22)(H,23,24);2*5-6H,1-4H2;3*1H2/t2*17-,18-;;;;;/m11...../s1
InChIKeyKRPJPURIHBCMNI-WSJOXZLASA-N
XLogP-3.35
TPSA441.02 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.92
LogP ≤ 5-3.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate?
The IUPAC name of bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate (CID 131711582) is bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate.
What is the SMILES notation for bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate?
The canonical SMILES for bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate is C1CNCCN1.C1CNCCN1.O.O.O.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate?
The InChIKey is KRPJPURIHBCMNI-WSJOXZLASA-N. The full InChI is InChI=1S/2C18H14O8.2C4H10N2.3H2O/c2*19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;2*1-2-6-4-3-5-1;;;/h2*1-10,25-26H,(H,21,22)(H,23,24);2*5-6H,1-4H2;3*1H2/t2*17-,18-;;;;;/m11...../s1.
What are the key properties of bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate?
bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate has a molecular weight of 942.92 g/mol, XLogP of -3.35, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid);piperazine;trihydrate is sourced from PubChem (CID 131711582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).