(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)

C42H52N4O12 — CID 11957546

IUPAC(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)
SMILESC[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23;5-3(6)1-2-4(7)8/h2*2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
InChIKeyKWYQPULTTPNAJE-PERKLWIXSA-N
MW804.89 g/mol
LogP3.35
Rot. Bonds20

About (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)

(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde) (PubChem CID 11957546) has the molecular formula C42H52N4O12 and a molecular weight of 804.89 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)
PubChem CID11957546
Molecular FormulaC42H52N4O12
Molecular Weight804.89 g/mol
Exact Mass804.36
IUPAC Name(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)
SMILESC[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23;5-3(6)1-2-4(7)8/h2*2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
InChIKeyKWYQPULTTPNAJE-PERKLWIXSA-N
XLogP3.35
TPSA278.24 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 53.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)?
The IUPAC name of (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde) (CID 11957546) is (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde) is C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)?
The InChIKey is KWYQPULTTPNAJE-PERKLWIXSA-N. The full InChI is InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23;5-3(6)1-2-4(7)8/h2*2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1.
What are the key properties of (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde)?
(E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde) has a molecular weight of 804.89 g/mol, XLogP of 3.35, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde) is sourced from PubChem (CID 11957546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).