(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)

C29H31N3NiO4 — CID 71745853

IUPAC(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
SMILESC[C@H](NC(C)(C)/C([O-])=N/c1ccccc1/C(=N/[C@H](CCO)C(=O)[O-])c1ccccc1)c1ccccc1.[Ni+2]
InChIInChI=1S/C29H33N3O4.Ni/c1-20(21-12-6-4-7-13-21)32-29(2,3)28(36)31-24-17-11-10-16-23(24)26(22-14-8-5-9-15-22)30-25(18-19-33)27(34)35;/h4-17,20,25,32-33H,18-19H2,1-3H3,(H,31,36)(H,34,35);/q;+2/p-2/b30-26+;/t20-,25+;/m0./s1
InChIKeyVYUDANNDHSZCBJ-NQXHJMTOSA-L
MW544.28 g/mol
LogP2.54
Rot. Bonds11

About (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)

(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+) (PubChem CID 71745853) has the molecular formula C29H31N3NiO4 and a molecular weight of 544.28 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+).

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
PubChem CID71745853
Molecular FormulaC29H31N3NiO4
Molecular Weight544.28 g/mol
Exact Mass543.17
IUPAC Name(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
SMILESC[C@H](NC(C)(C)/C([O-])=N/c1ccccc1/C(=N/[C@H](CCO)C(=O)[O-])c1ccccc1)c1ccccc1.[Ni+2]
InChIInChI=1S/C29H33N3O4.Ni/c1-20(21-12-6-4-7-13-21)32-29(2,3)28(36)31-24-17-11-10-16-23(24)26(22-14-8-5-9-15-22)30-25(18-19-33)27(34)35;/h4-17,20,25,32-33H,18-19H2,1-3H3,(H,31,36)(H,34,35);/q;+2/p-2/b30-26+;/t20-,25+;/m0./s1
InChIKeyVYUDANNDHSZCBJ-NQXHJMTOSA-L
XLogP2.54
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
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)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid
CID 71745662
(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]-5,5,5-trifluoropentanoate;nickel(2+)
CID 51032439
2-(benzhydrylideneamino)butanoate
CID 23167400
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)
CID 51354385
(2R,3S)-3-(4-bromophenyl)-5-hydroxy-2-[[[2-[(1-oxido-2-piperidin-1-ylethylidene)amino]phenyl]-phenylmethylidene]amino]pentanoate;nickel(2+)
CID 51032620
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568
tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 11328570
benzoic acid;butane-1,3-diol
CID 66626965
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)?
The IUPAC name of (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+) (CID 71745853) is (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+).
What is the SMILES notation for (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)?
The canonical SMILES for (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+) is C[C@H](NC(C)(C)/C([O-])=N/c1ccccc1/C(=N/[C@H](CCO)C(=O)[O-])c1ccccc1)c1ccccc1.[Ni+2].
What is the InChIKey of (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)?
The InChIKey is VYUDANNDHSZCBJ-NQXHJMTOSA-L. The full InChI is InChI=1S/C29H33N3O4.Ni/c1-20(21-12-6-4-7-13-21)32-29(2,3)28(36)31-24-17-11-10-16-23(24)26(22-14-8-5-9-15-22)30-25(18-19-33)27(34)35;/h4-17,20,25,32-33H,18-19H2,1-3H3,(H,31,36)(H,34,35);/q;+2/p-2/b30-26+;/t20-,25+;/m0./s1.
What are the key properties of (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)?
(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+) has a molecular weight of 544.28 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+) is sourced from PubChem (CID 71745853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).