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NB-598 Maleate

CAT: 0607-A3647-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-A3647-10Size:10 mg
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Description
Squalene epoxidase inhibitor
CAS Number
155294-62-5
Product Name Alternative
(Z)-but-2-enedioic acid;(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
Sequence
NB598 Maleate;NB 598 Maleate
Field of Research
Others Squalene epoxidase
Purity
0.9897
Form
A solid
Solubility
≥16.5 mg/mL in DMSO
Smiles
CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3.C(=CC(=O)O)C(=O)O
Molecular Formula
C31H35NO5S2
Molecular Weight
565.74
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

NB-598 (Maleate)
CAS Number155294-62-5
PubChem CID71576679
IUPAC Name(Z)-but-2-enedioic acid;(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
Molecular FormulaC31H35NO5S2
Molecular Weight565.7
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count39
Formal Charge0
Complexity747
SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C27H31NOS2.C4H4O4/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23;5-3(6)1-2-4(7)8/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b8-6+;2-1-
InChIKey
QGUWPAYJKVJWEK-JVTXGDFZSA-N
Chemical Structure
2D Structure
2D structure of NB-598 (Maleate)
CAS: 155294-62-5
CID: 71576679
Formula: C31H35NO5S2
MW: 565.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass565.19566556
Monoisotopic Mass565.19566556
Topological Polar Surface Area144 Ų
Heavy Atom Count39
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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