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NB-533

CAT: 0931-T71383-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71383-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1146544-18-4
Target
Others
Related Pathways
Others
Bioactivity
NB-533 is a macrocyclic peptidic BACE-1 inhibitor.
Smiles
N(C[C@@H](O)[C@]1(NC(=O)[C@H](C)N(C)C(=O)CCCCCCCC[C@@H](C)C1)[H])[C@@H]2C=3C(OC(C)(C)C2)=CC=C(C(C)C)C3
Molecular Formula
C33H55N3O4
Molecular Weight
557.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

UL78GH28WX
CAS Number1146544-18-4
PubChem CID42636932
IUPAC Name(3S,14R,16S)-16-[(1R)-2-[[(4S)-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Molecular FormulaC33H55N3O4
Molecular Weight557.8
XLogP6.3
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity803
SMILES
C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CN[C@H]2CC(OC3=C2C=C(C=C3)C(C)C)(C)C)O)C)C
InChI
InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1
InChIKey
MNENNUUKHSBOKZ-BEOVBFIISA-N
Chemical Structure
2D Structure
2D structure of UL78GH28WX
CAS: 1146544-18-4
CID: 42636932
Formula: C33H55N3O4
MW: 557.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.8
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass557.41925724
Monoisotopic Mass557.41925724
Topological Polar Surface Area90.9 Ų
Heavy Atom Count40
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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