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MD-224

CAT: 0127-BUP01364-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01364-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2136247-12-4
Purity
=98%
Smiles
O=C1[C@@]2([C@]3(N[C@@H](C(NC4=CC=C(C(NCCCC#CC5=C6C(C(=O)N(C6)C7C(=O)NC(=O)CC7)=CC=C5)=O)C=C4)=O)[C@@H]2C8=C(F)C(Cl)=CC=C8)CCCCC3)C=9C(N1)=CC(Cl)=CC9

Chemical Information

(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(4-((5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pent-4-yn-1-yl)carbamoyl)phenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide
CAS Number2136247-12-4
PubChem CID131986956
Molecular FormulaC48H43Cl2FN6O6
Molecular Weight889.8
XLogP5.9
Topological Polar Surface Area166
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count63
Formal Charge0
Complexity1880
SMILES
C1CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)NC4=CC=C(C=C4)C(=O)NCCCC#CC5=C6CN(C(=O)C6=CC=C5)C7CCC(=O)NC7=O)C8=C(C(=CC=C8)Cl)F)C9=C(C=C(C=C9)Cl)NC3=O
InChI
InChI=1S/C48H43Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-2,4-6,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41+,48+/m0/s1
InChIKey
ZLGNYFOIDAVMHY-MPKOGUQCSA-N
Chemical Structure
2D Structure
2D structure of (3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(4-((5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pent-4-yn-1-yl)carbamoyl)phenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide
CAS: 2136247-12-4
CID: 131986956
Formula: C48H43Cl2FN6O6
MW: 889.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight889.8
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass888.2605167
Monoisotopic Mass888.2605167
Topological Polar Surface Area166 Ų
Heavy Atom Count63
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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