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M-1211

CAT: 0607-BA4702-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4702-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2377337-93-2
Form
A solid
Molecular Formula
C42H57FN6O6S
Molecular Weight
793.00
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

CID 162640855
CAS Number2377337-93-2
PubChem CID162640855
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-methoxy-1-[4-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
Molecular FormulaC42H57FN6O6S
Molecular Weight793.0
XLogP4.5
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count56
Formal Charge0
Complexity1520
SMILES
COC(=O)N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(CC3)CC4(CN(C4)C5=CC=C(C=C5)S(=O)(=O)N6C[C@@H]7C[C@H]6CN7C(=O)C=C)OC)C8=CC(=CC=C8)F
InChI
InChI=1S/C42H57FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h4-5,8-9,12-15,22,30,34-35,37-38H,1,6-7,10-11,16-21,23-29H2,2-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1
InChIKey
HFHVSSGMYSWPIR-SZDLQPMWSA-N
Chemical Structure
2D Structure
2D structure of CID 162640855
CAS: 2377337-93-2
CID: 162640855
Formula: C42H57FN6O6S
MW: 793.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight793.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass792.40443289
Monoisotopic Mass792.40443289
Topological Polar Surface Area123 Ų
Heavy Atom Count56
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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