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MC-VC-PAB-NH2 TFA

CAT: 0931-T77829-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T77829-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1616727-21-9
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Purity
0.9993
Bioactivity
MC-VC-PAB-NH2 TFA is a degradable ADC linker for synthesizing antibody-drug conjugates (ADCs) .
Smiles
C(C(O)=O)(F)(F)F.[C@H](C(NC1=CC=C(COC(NCCN)=O)C=C1)=O)(NC([C@@H](NC(CCCCCN2C(=O)C=CC2=O)=O)C(C)C)=O)CCCNC(N)=O
Molecular Formula
C33H47F3N8O10
Molecular Weight
772.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MC-VC-Pab-NH2 tfa
CAS Number1616727-21-9
PubChem CID168510540
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;2,2,2-trifluoroacetic acid
Molecular FormulaC33H47F3N8O10
Molecular Weight772.8
Topological Polar Surface Area281
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Heavy Atom Count54
Formal Charge0
Complexity1190
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)NCCN)NC(=O)CCCCCN2C(=O)C=CC2=O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C31H46N8O8.C2HF3O2/c1-20(2)27(38-24(40)8-4-3-5-18-39-25(41)13-14-26(39)42)29(44)37-23(7-6-16-34-30(33)45)28(43)36-22-11-9-21(10-12-22)19-47-31(46)35-17-15-32;3-2(4,5)1(6)7/h9-14,20,23,27H,3-8,15-19,32H2,1-2H3,(H,35,46)(H,36,43)(H,37,44)(H,38,40)(H3,33,34,45);(H,6,7)/t23-,27-;/m0./s1
InChIKey
VRAGHKSLZZJHCO-QAVRJCAVSA-N
Chemical Structure
2D Structure
2D structure of MC-VC-Pab-NH2 tfa
CAS: 1616727-21-9
CID: 168510540
Formula: C33H47F3N8O10
MW: 772.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Exact Mass772.33672421
Monoisotopic Mass772.33672421
Topological Polar Surface Area281 Ų
Heavy Atom Count54
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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