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Liraglutide Impurity 63

CAT: 1299-RM-L090163-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L090163-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1890228-73-5
Synonyms
((S) -5- (tert-butoxy) -2- (2- ((S) -2- ((tert-butoxycarbonyl) amino) -3- (1-trityl-1H-imidazol-4-yl) propanamido) -2-methylpropanamido) -5-oxopentanoyl) glycine
Molecular Formula
C45H56N6O9
Molecular Weight
824.98
Target Alternative Name
Liraglutide

Chemical Information

Boc-his(trt)-aib-glu(otbu)-gly-OH
CAS Number1890228-73-5
PubChem CID162422656
IUPAC Name2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
Molecular FormulaC45H56N6O9
Molecular Weight825.0
XLogP5.2
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count60
Formal Charge0
Complexity1430
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H56N6O9/c1-42(2,3)59-37(54)25-24-34(38(55)46-27-36(52)53)48-40(57)44(7,8)50-39(56)35(49-41(58)60-43(4,5)6)26-33-28-51(29-47-33)45(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,28-29,34-35H,24-27H2,1-8H3,(H,46,55)(H,48,57)(H,49,58)(H,50,56)(H,52,53)/t34-,35-/m0/s1
InChIKey
OCRJCXTZCKCRBO-PXLJZGITSA-N
Chemical Structure
2D Structure
2D structure of Boc-his(trt)-aib-glu(otbu)-gly-OH
CAS: 1890228-73-5
CID: 162422656
Formula: C45H56N6O9
MW: 825.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight825.0
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass824.41087739
Monoisotopic Mass824.41087739
Topological Polar Surface Area207 Ų
Heavy Atom Count60
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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