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SC209 intermediate-2

CAT: 0931-T87918-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87918-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1977557-83-7
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
SC209 intermediate-2 (Compound A9), functioning as an ADC Linker [1], serves as an intermediate for the ADC cytotoxin SC209.
Smiles
[C@H](C(C)(C)C1=CC(N)=CC=C1)(C(N[C@H](C(N([C@H](/C=C(/C(OCC)=O)\C)[C@H](C)C)C)=O)C(C)(C)C)=O)N(C(OC(C)(C)C)=O)C
Molecular Formula
C34H56N4O6
Molecular Weight
616.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SC209 intermediate-2
CAS Number1977557-83-7
PubChem CID122467572
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
Molecular FormulaC34H56N4O6
Molecular Weight616.8
XLogP6.2
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC(=CC=C1)N)N(C)C(=O)OC(C)(C)C)/C
InChI
InChI=1S/C34H56N4O6/c1-15-43-30(41)22(4)19-25(21(2)3)37(13)29(40)26(32(5,6)7)36-28(39)27(38(14)31(42)44-33(8,9)10)34(11,12)23-17-16-18-24(35)20-23/h16-21,25-27H,15,35H2,1-14H3,(H,36,39)/b22-19+/t25-,26-,27-/m1/s1
InChIKey
OWHULSHKLRULCE-HBAWRODTSA-N
Chemical Structure
2D Structure
2D structure of SC209 intermediate-2
CAS: 1977557-83-7
CID: 122467572
Formula: C34H56N4O6
MW: 616.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.8
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass616.41998552
Monoisotopic Mass616.41998552
Topological Polar Surface Area131 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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