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

C31H32ClN3NiO4 — CID 51031567

IUPAC(2R,3S)-3-(2-chlorophenyl)-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)c1ccccc1Cl.[Ni+2]
InChIInChI=1S/C31H34ClN3O4.Ni/c32-26-15-7-5-13-23(26)24(17-20-36)30(31(38)39)34-29(22-11-3-1-4-12-22)25-14-6-8-16-27(25)33-28(37)21-35-18-9-2-10-19-35;/h1,3-8,11-16,24,30,36H,2,9-10,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t24-,30+;/m0./s1
InChIKeyWJSZIWGAKZTKQS-JSACCIIZSA-L
MW604.76 g/mol
LogP3.34
Rot. Bonds11

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

(2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (PubChem CID 51031567) has the molecular formula C31H32ClN3NiO4 and a molecular weight of 604.76 g/mol. Its IUPAC name is (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+).

Molecular Properties

Compound Name(2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
PubChem CID51031567
Molecular FormulaC31H32ClN3NiO4
Molecular Weight604.76 g/mol
Exact Mass603.14
IUPAC Name(2R,3S)-3-(2-chlorophenyl)-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)c1ccccc1Cl.[Ni+2]
InChIInChI=1S/C31H34ClN3O4.Ni/c32-26-15-7-5-13-23(26)24(17-20-36)30(31(38)39)34-29(22-11-3-1-4-12-22)25-14-6-8-16-27(25)33-28(37)21-35-18-9-2-10-19-35;/h1,3-8,11-16,24,30,36H,2,9-10,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t24-,30+;/m0./s1
InChIKeyWJSZIWGAKZTKQS-JSACCIIZSA-L
XLogP3.34
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.76
LogP ≤ 53.34
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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Related Compounds

(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
CID 51031717
(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
CID 51032620
(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)
CID 51031876
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)
CID 175741932
(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid
CID 51032336
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)
CID 51032439
(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
CID 71745853
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
(2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)
CID 25136000
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)
CID 175741931
2-chloro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543359
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The IUPAC name of (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (CID 51031567) is (2R,3S)-3-(2-chlorophenyl)-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-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The canonical SMILES for (2R,3S)-3-(2-chlorophenyl)-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)c1ccccc1Cl.[Ni+2].
What is the InChIKey of (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The InChIKey is WJSZIWGAKZTKQS-JSACCIIZSA-L. The full InChI is InChI=1S/C31H34ClN3O4.Ni/c32-26-15-7-5-13-23(26)24(17-20-36)30(31(38)39)34-29(22-11-3-1-4-12-22)25-14-6-8-16-27(25)33-28(37)21-35-18-9-2-10-19-35;/h1,3-8,11-16,24,30,36H,2,9-10,17-21H2,(H,33,37)(H,38,39);/q;+2/p-2/b34-29+;/t24-,30+;/m0./s1.
What are the key properties of (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
(2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) has a molecular weight of 604.76 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-chlorophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) is sourced from PubChem (CID 51031567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).