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Tirzepatide Impurity 12

CAT: 1299-RM-T466012-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T466012-01Size:10 mg
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CAS Number
2915356-76-0
Synonyms
Fmoc-Lys (tBuO-Ara-Glu (AEEA-AEEA) -OtBu) -OH; (25S,52S) -52- ((((9H-fluoren-9-yl) methoxy) carbonyl) amino) -25- (tert-butoxycarbonyl) -2,2-dimethyl-4,23,28,37,46-pentaoxo-3,32,35,41,44-pentaoxa-24,29,38,47-tetraazatripentacontan-53-oic acid
Molecular Formula
C66H105N5O16
Molecular Weight
1224.59
Target Alternative Name
Tirzepatide
Product Name Synonym
Fmoc-Lys (tBuO-Ara-Glu (AEEA-AEEA) -OtBu) -OH; (25S,52S) -52- ((((9H-fluoren-9-yl) methoxy) carbonyl) amino) -25- (tert-butoxycarbonyl) -2,2-dimethyl-4,23,28,37,46-pentaoxo-3,32,35,41,44-pentaoxa-24,29,38,47-tetraazatripentacontan-53-oic acid

Chemical Information

Fmoc-L-Lys(C20-OtBu-L-Glu(OtBu)-AA-AA)-OH
CAS Number2915356-76-0
PubChem CID154666422
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
Molecular FormulaC66H105N5O16
Molecular Weight1224.6
XLogP10.8
Topological Polar Surface Area282
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count54
Heavy Atom Count87
Formal Charge0
Complexity1940
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OC(C)(C)C
InChI
InChI=1S/C66H105N5O16/c1-65(2,3)86-61(76)35-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-34-58(73)70-56(63(79)87-66(4,5)6)36-37-57(72)68-39-41-81-43-46-84-49-60(75)69-40-42-82-44-45-83-48-59(74)67-38-28-27-33-55(62(77)78)71-64(80)85-47-54-52-31-25-23-29-50(52)51-30-24-26-32-53(51)54/h23-26,29-32,54-56H,7-22,27-28,33-49H2,1-6H3,(H,67,74)(H,68,72)(H,69,75)(H,70,73)(H,71,80)(H,77,78)/t55-,56-/m0/s1
InChIKey
YWLOWAZATOAHDO-ATMVKLMESA-N
Chemical Structure
2D Structure
2D structure of Fmoc-L-Lys(C20-OtBu-L-Glu(OtBu)-AA-AA)-OH
CAS: 2915356-76-0
CID: 154666422
Formula: C66H105N5O16
MW: 1224.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1224.6
XLogP310.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count54
Exact Mass1223.75563228
Monoisotopic Mass1223.75563228
Topological Polar Surface Area282 Ų
Heavy Atom Count87
Formal Charge0
Complexity1940
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