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RAD51-IN-3

CAT: 0607-BA4478-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4478-1Size:1 mg
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CAS Number
2301084-99-9
Form
A solid
Molecular Formula
C31H41N5O5S2
Molecular Weight
627.82
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Rad51-IN-3
CAS Number2301084-99-9
PubChem CID137542564
IUPAC Namepropan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
Molecular FormulaC31H41N5O5S2
Molecular Weight627.8
XLogP4.9
Topological Polar Surface Area175
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity1020
SMILES
CC(C)OC(=O)NC1CCC(CC1)C2=NC=C(S2)C3=C(C=C(C=C3)NC(=O)NCC4=CC=CC=C4)S(=O)(=O)NC(C)(C)C
InChI
InChI=1S/C31H41N5O5S2/c1-20(2)41-30(38)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(39,40)36-31(3,4)5)34-29(37)33-18-21-9-7-6-8-10-21/h6-10,15-17,19-20,22-23,36H,11-14,18H2,1-5H3,(H,35,38)(H2,33,34,37)
InChIKey
LWGKIZXUYDQPJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rad51-IN-3
CAS: 2301084-99-9
CID: 137542564
Formula: C31H41N5O5S2
MW: 627.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.8
XLogP34.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass627.25491177
Monoisotopic Mass627.25491177
Topological Polar Surface Area175 Ų
Heavy Atom Count43
Formal Charge0
Complexity1020
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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