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Ibrutinib-biotin 5mg

CAT: 0628-A12238-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12238-5Size:5 mg
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CAS Number
1599432-18-4

Chemical Information

Ibrutinib-biotin
CAS Number1599432-18-4
PubChem CID73507493
IUPAC NameN'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
Molecular FormulaC56H80N12O9S
Molecular Weight1097.4
XLogP3
Topological Polar Surface Area284
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count35
Heavy Atom Count78
Formal Charge0
Complexity1830
SMILES
CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C/C=C/C(=O)N3CCC[C@H](C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N
InChI
InChI=1S/C56H80N12O9S/c1-66(30-11-21-50(72)67-31-10-14-42(38-67)68-55-51(54(57)61-40-62-55)52(65-68)41-22-24-44(25-23-41)77-43-15-3-2-4-16-43)29-8-7-26-58-48(70)19-9-20-49(71)60-28-13-33-75-35-37-76-36-34-74-32-12-27-59-47(69)18-6-5-17-46-53-45(39-78-46)63-56(73)64-53/h2-4,11,15-16,21-25,40,42,45-46,53H,5-10,12-14,17-20,26-39H2,1H3,(H,58,70)(H,59,69)(H,60,71)(H2,57,61,62)(H2,63,64,73)/b21-11+/t42-,45+,46+,53+/m1/s1
InChIKey
MZBZKVGVMZPBPH-AQXPWDSUSA-N
Chemical Structure
2D Structure
2D structure of Ibrutinib-biotin
CAS: 1599432-18-4
CID: 73507493
Formula: C56H80N12O9S
MW: 1097.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1097.4
XLogP33
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count35
Exact Mass1096.58919335
Monoisotopic Mass1096.58919335
Topological Polar Surface Area284 Ų
Heavy Atom Count78
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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