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

C32H35N3NiO5 — CID 51031717

IUPAC(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
SMILESCOc1ccccc1[C@H](CCO)[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)C(=O)[O-].[Ni+2]
InChIInChI=1S/C32H37N3O5.Ni/c1-40-28-17-9-7-14-24(28)25(18-21-36)31(32(38)39)34-30(23-12-4-2-5-13-23)26-15-6-8-16-27(26)33-29(37)22-35-19-10-3-11-20-35;/h2,4-9,12-17,25,31,36H,3,10-11,18-22H2,1H3,(H,33,37)(H,38,39);/q;+2/p-2/b34-30+;/t25-,31+;/m0./s1
InChIKeySUJCSHCUWVBDKN-GDBCJARJSA-L
MW600.34 g/mol
LogP2.69
Rot. Bonds12

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

(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (PubChem CID 51031717) has the molecular formula C32H35N3NiO5 and a molecular weight of 600.34 g/mol. Its IUPAC name is (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+).

Molecular Properties

Compound Name(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
PubChem CID51031717
Molecular FormulaC32H35N3NiO5
Molecular Weight600.34 g/mol
Exact Mass599.19
IUPAC Name(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
SMILESCOc1ccccc1[C@H](CCO)[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)C(=O)[O-].[Ni+2]
InChIInChI=1S/C32H37N3O5.Ni/c1-40-28-17-9-7-14-24(28)25(18-21-36)31(32(38)39)34-30(23-12-4-2-5-13-23)26-15-6-8-16-27(26)33-29(37)22-35-19-10-3-11-20-35;/h2,4-9,12-17,25,31,36H,3,10-11,18-22H2,1H3,(H,33,37)(H,38,39);/q;+2/p-2/b34-30+;/t25-,31+;/m0./s1
InChIKeySUJCSHCUWVBDKN-GDBCJARJSA-L
XLogP2.69
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The IUPAC name of (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) (CID 51031717) is (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+).
What is the SMILES notation for (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The canonical SMILES for (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) is COc1ccccc1[C@H](CCO)[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])CN1CCCCC1)C(=O)[O-].[Ni+2].
What is the InChIKey of (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
The InChIKey is SUJCSHCUWVBDKN-GDBCJARJSA-L. The full InChI is InChI=1S/C32H37N3O5.Ni/c1-40-28-17-9-7-14-24(28)25(18-21-36)31(32(38)39)34-30(23-12-4-2-5-13-23)26-15-6-8-16-27(26)33-29(37)22-35-19-10-3-11-20-35;/h2,4-9,12-17,25,31,36H,3,10-11,18-22H2,1H3,(H,33,37)(H,38,39);/q;+2/p-2/b34-30+;/t25-,31+;/m0./s1.
What are the key properties of (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)?
(2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) has a molecular weight of 600.34 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-hydroxy-3-(2-methoxyphenyl)-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+) is sourced from PubChem (CID 51031717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).