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Ixazomib Trimer

CAT: 1596-AR-I04314-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I04314-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1201903-03-8
Synonyms
N, N', N''- ((((1R,1'R,1''R) - (1,3,5,2,4,6-trioxatriborinane-2,4,6-triyl) tris (3-methylbutane-1,1-diyl) ) tris (azanediyl) ) tris (2-oxoethane-2,1-diyl) ) tris (2,5-dichlorobenzamide)
Molecular Formula
C42H51B3Cl6N6O9
Molecular Weight
1029.03
API Name
Ixazomib

Chemical Information

N,N',N''-{boroxin-2,4,6-triyltris[[(1R)-3-methylbutane-1,1-diyl]imino(2-oxoethane-2,1-diyl)]}tris(2,5-dichlorobenzamide)
CAS Number1201903-03-8
PubChem CID86637544
IUPAC NameN-[2-[[(1R)-1-[4,6-bis[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
Molecular FormulaC42H51B3Cl6N6O9
Molecular Weight1029.0
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count66
Formal Charge0
Complexity1440
SMILES
B1(OB(OB(O1)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl)[C@H](CC(C)C)NC(=O)CNC(=O)C3=C(C=CC(=C3)Cl)Cl)[C@H](CC(C)C)NC(=O)CNC(=O)C4=C(C=CC(=C4)Cl)Cl
InChI
InChI=1S/C42H51B3Cl6N6O9/c1-22(2)13-34(55-37(58)19-52-40(61)28-16-25(46)7-10-31(28)49)43-64-44(35(14-23(3)4)56-38(59)20-53-41(62)29-17-26(47)8-11-32(29)50)66-45(65-43)36(15-24(5)6)57-39(60)21-54-42(63)30-18-27(48)9-12-33(30)51/h7-12,16-18,22-24,34-36H,13-15,19-21H2,1-6H3,(H,52,61)(H,53,62)(H,54,63)(H,55,58)(H,56,59)(H,57,60)/t34-,35-,36-/m0/s1
InChIKey
WUKJOGQRNDKVNW-KVBYWJEESA-N
Chemical Structure
2D Structure
2D structure of N,N',N''-{boroxin-2,4,6-triyltris[[(1R)-3-methylbutane-1,1-diyl]imino(2-oxoethane-2,1-diyl)]}tris(2,5-dichlorobenzamide)
CAS: 1201903-03-8
CID: 86637544
Formula: C42H51B3Cl6N6O9
MW: 1029.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1029.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass1028.209834
Monoisotopic Mass1026.212784
Topological Polar Surface Area202 Ų
Heavy Atom Count66
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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