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SJF 1521

CAT: 0926-FPD82140-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FPD82140-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230821-40-4
Smiles
CC1=C (SC=N1) C2=CC=C (C=C2) CNC (=O) C3CC (CN3C (=O) C (C (C) (C) C) NC (=O) COCCOCCOCCOC4=CC=C (C=C4) C5=CC6=C (C=C5) N=CN=C6NC7=CC (=C (C=C7) OCC8=CC (=CC=C8) F) Cl) O
Molecular Formula
C57H61ClFN7O9S
Molecular Weight
1,074.7 g/mol
Controlled
No

Chemical Information

(2S,4R)-1-((S)-2-(tert-Butyl)-14-(4-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)phenoxy)-4-oxo-6,9,12-trioxa-3-azatetradecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2230821-40-4
PubChem CID135157094
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC57H61ClFN7O9S
Molecular Weight1074.7
XLogP8.9
Topological Polar Surface Area224
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Heavy Atom Count76
Formal Charge0
Complexity1780
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOC4=CC=C(C=C4)C5=CC6=C(C=C5)N=CN=C6NC7=CC(=C(C=C7)OCC8=CC(=CC=C8)F)Cl)O
InChI
InChI=1S/C57H61ClFN7O9S/c1-36-52(76-35-63-36)40-10-8-37(9-11-40)30-60-55(69)49-29-44(67)31-66(49)56(70)53(57(2,3)4)65-51(68)33-73-23-22-71-20-21-72-24-25-74-45-16-12-39(13-17-45)41-14-18-48-46(27-41)54(62-34-61-48)64-43-15-19-50(47(58)28-43)75-32-38-6-5-7-42(59)26-38/h5-19,26-28,34-35,44,49,53,67H,20-25,29-33H2,1-4H3,(H,60,69)(H,65,68)(H,61,62,64)/t44-,49+,53-/m1/s1
InChIKey
XZNORRXEBCTXPB-KHBXAZQSSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(tert-Butyl)-14-(4-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)phenoxy)-4-oxo-6,9,12-trioxa-3-azatetradecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2230821-40-4
CID: 135157094
Formula: C57H61ClFN7O9S
MW: 1074.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1074.7
XLogP38.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Exact Mass1073.3924036
Monoisotopic Mass1073.3924036
Topological Polar Surface Area224 Ų
Heavy Atom Count76
Formal Charge0
Complexity1780
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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