(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)

C34H33N3NiO4 — CID 51031876

IUPAC(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)
SMILESCN(C/C([O-])=N/c1ccccc1/C(=N/[C@@H](C(=O)[O-])[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1.[Ni+2]
InChIInChI=1S/C34H35N3O4.Ni/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26;/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41);/q;+2/p-2/b36-32+;/t28-,33+;/m0./s1
InChIKeyPVWILUQQXIMYLB-APFMEQDWSA-L
MW606.35 g/mol
LogP3.33
Rot. Bonds13

About (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)

(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) (PubChem CID 51031876) has the molecular formula C34H33N3NiO4 and a molecular weight of 606.35 g/mol. Its IUPAC name is (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+).

Molecular Properties

Compound Name(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)
PubChem CID51031876
Molecular FormulaC34H33N3NiO4
Molecular Weight606.35 g/mol
Exact Mass605.18
IUPAC Name(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)
SMILESCN(C/C([O-])=N/c1ccccc1/C(=N/[C@@H](C(=O)[O-])[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1.[Ni+2]
InChIInChI=1S/C34H35N3O4.Ni/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26;/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41);/q;+2/p-2/b36-32+;/t28-,33+;/m0./s1
InChIKeyPVWILUQQXIMYLB-APFMEQDWSA-L
XLogP3.33
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.35
LogP ≤ 53.33
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'}

Analyze (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) with MolForge

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Related Compounds

(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid
CID 51032472
(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)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
CID 71745853
bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
CID 173362409
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)
CID 51032439
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
2-chloro-N-(2-ethenylphenyl)-5-hydroxy-N-methyl-3-phenylpentanamide
CID 174332203
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone
CID 163563150
2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
CID 169367941

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)?
The IUPAC name of (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) (CID 51031876) is (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+).
What is the SMILES notation for (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)?
The canonical SMILES for (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) is CN(C/C([O-])=N/c1ccccc1/C(=N/[C@@H](C(=O)[O-])[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1.[Ni+2].
What is the InChIKey of (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)?
The InChIKey is PVWILUQQXIMYLB-APFMEQDWSA-L. The full InChI is InChI=1S/C34H35N3O4.Ni/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26;/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41);/q;+2/p-2/b36-32+;/t28-,33+;/m0./s1.
What are the key properties of (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)?
(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) has a molecular weight of 606.35 g/mol, XLogP of 3.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+) is sourced from PubChem (CID 51031876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).