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VL285

CAT: 0926-YHC18857-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-YHC18857-02Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448188-57-5
MDL Number
MFCD32062670
Smiles
CC1=C (SC=N1) C2=CC=C (C=C2) CNC (=O) [C@@H]3C[C@H] (CN3C (=O) [C@H] (C (C) C) N4CC5=CC=CC=C5C4=O) O
Molecular Formula
C29H32N4O4S
Molecular Weight
532.65 g/mol
Controlled
No

Chemical Information

(2S,4R)-4-hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number1448188-57-5
PubChem CID71667162
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC29H32N4O4S
Molecular Weight532.7
XLogP3.3
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity879
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O
InChI
InChI=1S/C29H32N4O4S/c1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)36)29(37)32-15-22(34)12-24(32)27(35)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26/h4-11,16-17,22,24-25,34H,12-15H2,1-3H3,(H,30,35)/t22-,24+,25+/m1/s1
InChIKey
HEDFFPYRFJKXQP-VJTSUQJLSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-4-hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 1448188-57-5
CID: 71667162
Formula: C29H32N4O4S
MW: 532.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.7
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass532.21442669
Monoisotopic Mass532.21442669
Topological Polar Surface Area131 Ų
Heavy Atom Count38
Formal Charge0
Complexity879
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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