(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium

C34H36N2O9V2 — CID 135477843

IUPAC(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium
SMILESCC(C)C[C@H](/N=C\c1cc2ccccc2c(-c2c(O)c(/C=N\[C@@H](CC(C)C)C(=O)O)cc3ccccc23)c1O)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/C34H36N2O6.3O.2V/c1-19(2)13-27(33(39)40)35-17-23-15-21-9-5-7-11-25(21)29(31(23)37)30-26-12-8-6-10-22(26)16-24(32(30)38)18-36-28(34(41)42)14-20(3)4;;;;;/h5-12,15-20,27-28,37-38H,13-14H2,1-4H3,(H,39,40)(H,41,42);;;;;/b35-17-,36-18-;;;;;/t27-,28-;;;;;/m0...../s1
InChIKeyUFZAGYDCXBQJTA-BIBSRVEQSA-N
MW718.56 g/mol
LogP6.60
Rot. Bonds13

About (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium

(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium (PubChem CID 135477843) has the molecular formula C34H36N2O9V2 and a molecular weight of 718.56 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium
PubChem CID135477843
Molecular FormulaC34H36N2O9V2
Molecular Weight718.56 g/mol
Exact Mass718.13
IUPAC Name(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium
SMILESCC(C)C[C@H](/N=C\c1cc2ccccc2c(-c2c(O)c(/C=N\[C@@H](CC(C)C)C(=O)O)cc3ccccc23)c1O)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/C34H36N2O6.3O.2V/c1-19(2)13-27(33(39)40)35-17-23-15-21-9-5-7-11-25(21)29(31(23)37)30-26-12-8-6-10-22(26)16-24(32(30)38)18-36-28(34(41)42)14-20(3)4;;;;;/h5-12,15-20,27-28,37-38H,13-14H2,1-4H3,(H,39,40)(H,41,42);;;;;/b35-17-,36-18-;;;;;/t27-,28-;;;;;/m0...../s1
InChIKeyUFZAGYDCXBQJTA-BIBSRVEQSA-N
XLogP6.60
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.56
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
(2S)-2-[[4-(2-benzoyloxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]propanoic acid
CID 136698344
(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 136740401
3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;manganese;acetate
CID 159266741
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 136698356
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 136698354
1-[2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-1-yl]-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 136596197
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
CID 135499712
3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136826646
copper;bis(3-[[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]iminomethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
CID 139213573
manganese(3+);1-(2-methylnaphthalen-1-yl)-3-[[2-[[4-(2-methylnaphthalen-1-yl)-3-oxidonaphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]naphthalen-2-olate;acetate
CID 11981327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium?
The IUPAC name of (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium (CID 135477843) is (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium.
What is the SMILES notation for (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium?
The canonical SMILES for (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium is CC(C)C[C@H](/N=C\c1cc2ccccc2c(-c2c(O)c(/C=N\[C@@H](CC(C)C)C(=O)O)cc3ccccc23)c1O)C(=O)O.O=[V]O[V]=O.
What is the InChIKey of (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium?
The InChIKey is UFZAGYDCXBQJTA-BIBSRVEQSA-N. The full InChI is InChI=1S/C34H36N2O6.3O.2V/c1-19(2)13-27(33(39)40)35-17-23-15-21-9-5-7-11-25(21)29(31(23)37)30-26-12-8-6-10-22(26)16-24(32(30)38)18-36-28(34(41)42)14-20(3)4;;;;;/h5-12,15-20,27-28,37-38H,13-14H2,1-4H3,(H,39,40)(H,41,42);;;;;/b35-17-,36-18-;;;;;/t27-,28-;;;;;/m0...../s1.
What are the key properties of (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium?
(2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium has a molecular weight of 718.56 g/mol, XLogP of 6.60, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[(1S)-1-carboxy-3-methylbutyl]iminomethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]-4-methylpentanoic acid;oxo(oxovanadiooxy)vanadium is sourced from PubChem (CID 135477843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).