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NJH-2-056

CAT: 0607-BA6625-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6625-5Size:5 mg
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CAS Number
2858812-69-6
Form
A solid
Molecular Formula
C41H40F2N6O8
Molecular Weight
782.79
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-(3-(3-(5-(4-Acryloyl-2-oxopiperazin-1-YL)furan-2-YL)propanamido)propyl)-3-(6-(1-(2,2-difluorobenzo[D][1,3]dioxol-5-YL)cyclopropane-1-carboxamido)-3-methylpyridin-2-YL)benzamide
CAS Number2858812-69-6
PubChem CID162624836
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[3-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]propyl]benzamide
Molecular FormulaC41H40F2N6O8
Molecular Weight782.8
XLogP4.4
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count57
Formal Charge0
Complexity1510
SMILES
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)NCCCNC(=O)CCC6=CC=C(O6)N7CCN(CC7=O)C(=O)C=C
InChI
InChI=1S/C41H40F2N6O8/c1-3-34(51)48-20-21-49(35(52)24-48)36-15-11-29(55-36)10-14-33(50)44-18-5-19-45-38(53)27-7-4-6-26(22-27)37-25(2)8-13-32(46-37)47-39(54)40(16-17-40)28-9-12-30-31(23-28)57-41(42,43)56-30/h3-4,6-9,11-13,15,22-23H,1,5,10,14,16-21,24H2,2H3,(H,44,50)(H,45,53)(H,46,47,54)
InChIKey
SXPTYNZPHCBSCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(3-(5-(4-Acryloyl-2-oxopiperazin-1-YL)furan-2-YL)propanamido)propyl)-3-(6-(1-(2,2-difluorobenzo[D][1,3]dioxol-5-YL)cyclopropane-1-carboxamido)-3-methylpyridin-2-YL)benzamide
CAS: 2858812-69-6
CID: 162624836
Formula: C41H40F2N6O8
MW: 782.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight782.8
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass782.28756858
Monoisotopic Mass782.28756858
Topological Polar Surface Area172 Ų
Heavy Atom Count57
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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