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E3 ligase Ligand 68

CAT: 0931-T212352-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212352-01Size:10 mg
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CAS Number
1466558-44-0
Target
Ligand for E3 Ligase
Related Pathways
PROTAC
Bioactivity
E3 ligase Ligand 68, an E3 ligase ligand, is utilized in the synthesis of PROTACs, such as PROTACER Degrader-3.
Smiles
C(N1C=2C(N(C(C)=O)[C@@H](C)[C@H](NC([C@@H](N(C(OC(C)(C)C)=O)C)C)=O)C1=O)=CC(C#N)=CC2)C=3C4=C(C=CC3OC)C=CC=C4
Molecular Formula
C34H39N5O6
Molecular Weight
613.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tert-butyl(S)-1-((3S,4S)-5-acetyl-7-cyano-1-((2-methoxynaphthalen-1-yl)methyl)-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1, 4]diazepin-3-ylamino)-1-oxopropan-2-yl(methyl)carbamate
CAS Number1466558-44-0
PubChem CID72712575
IUPAC Nametert-butyl N-[(2S)-1-[[(3S,4S)-5-acetyl-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC34H39N5O6
Molecular Weight613.7
XLogP4
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1160
SMILES
C[C@H]1[C@@H](C(=O)N(C2=C(N1C(=O)C)C=C(C=C2)C#N)CC3=C(C=CC4=CC=CC=C43)OC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C34H39N5O6/c1-20-30(36-31(41)21(2)37(7)33(43)45-34(4,5)6)32(42)38(27-15-13-23(18-35)17-28(27)39(20)22(3)40)19-26-25-12-10-9-11-24(25)14-16-29(26)44-8/h9-17,20-21,30H,19H2,1-8H3,(H,36,41)/t20-,21-,30-/m0/s1
InChIKey
VTBVMFKSOWDHHO-LPBFERMMSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl(S)-1-((3S,4S)-5-acetyl-7-cyano-1-((2-methoxynaphthalen-1-yl)methyl)-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1, 4]diazepin-3-ylamino)-1-oxopropan-2-yl(methyl)carbamate
CAS: 1466558-44-0
CID: 72712575
Formula: C34H39N5O6
MW: 613.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.7
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass613.29003398
Monoisotopic Mass613.29003398
Topological Polar Surface Area132 Ų
Heavy Atom Count45
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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