(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)

C31H32BrN3NiO4 — CID 51032620

IUPAC(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
SMILESO=C([O-])[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)[C@@H](CCO)c1ccc(Br)cc1.[Ni+2]
InChIInChI=1S/C31H34BrN3O4.Ni/c32-24-15-13-22(14-16-24)25(17-20-36)30(31(38)39)34-29(23-9-3-1-4-10-23)26-11-5-6-12-27(26)33-28(37)21-35-18-7-2-8-19-35;/h1,3-6,9-16,25,30,36H,2,7-8,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t25-,30+;/m0./s1
InChIKeyBEVMLGPOOQEGAV-XUROLNQRSA-L
MW649.21 g/mol
LogP3.44
Rot. Bonds11

About (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)

(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (PubChem CID 51032620) has the molecular formula C31H32BrN3NiO4 and a molecular weight of 649.21 g/mol. Its IUPAC name is (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+).

Molecular Properties

Compound Name(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
PubChem CID51032620
Molecular FormulaC31H32BrN3NiO4
Molecular Weight649.21 g/mol
Exact Mass647.09
IUPAC Name(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
SMILESO=C([O-])[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)[C@@H](CCO)c1ccc(Br)cc1.[Ni+2]
InChIInChI=1S/C31H34BrN3O4.Ni/c32-24-15-13-22(14-16-24)25(17-20-36)30(31(38)39)34-29(23-9-3-1-4-10-23)26-11-5-6-12-27(26)33-28(37)21-35-18-7-2-8-19-35;/h1,3-6,9-16,25,30,36H,2,7-8,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t25-,30+;/m0./s1
InChIKeyBEVMLGPOOQEGAV-XUROLNQRSA-L
XLogP3.44
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The IUPAC name of (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (CID 51032620) is (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+).
What is the SMILES notation for (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The canonical SMILES for (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) is O=C([O-])[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)[C@@H](CCO)c1ccc(Br)cc1.[Ni+2].
What is the InChIKey of (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The InChIKey is BEVMLGPOOQEGAV-XUROLNQRSA-L. The full InChI is InChI=1S/C31H34BrN3O4.Ni/c32-24-15-13-22(14-16-24)25(17-20-36)30(31(38)39)34-29(23-9-3-1-4-10-23)26-11-5-6-12-27(26)33-28(37)21-35-18-7-2-8-19-35;/h1,3-6,9-16,25,30,36H,2,7-8,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t25-,30+;/m0./s1.
What are the key properties of (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) has a molecular weight of 649.21 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) is sourced from PubChem (CID 51032620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).