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MDPR (Boc) -Val-Cit-PAB

CAT: 0931-T18333-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18333-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2281797-55-3
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
MDPR (Boc) -Val-Cit-PAB is a cleavable linker used in antibody-drug conjugates (ADCs), which are biopharmaceuticals combining the specificity of monoclonal antibodies with the potency of cytotoxic drugs for targeted cancer therapy [1].
Smiles
[C@@H](C(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)[C@@H](C)C)=O)(CNC(OC(C)(C)C)=O)N2C(=O)C=CC2=O
Molecular Formula
C30H43N7O9
Molecular Weight
645.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

mDPR(Boc)-Val-Cit-PAB
CAS Number2281797-55-3
PubChem CID145712363
IUPAC Nametert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]carbamate
Molecular FormulaC30H43N7O9
Molecular Weight645.7
XLogP-0.2
Topological Polar Surface Area238
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count46
Formal Charge0
Complexity1140
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O
InChI
InChI=1S/C30H43N7O9/c1-17(2)24(36-26(42)21(37-22(39)12-13-23(37)40)15-33-29(45)46-30(3,4)5)27(43)35-20(7-6-14-32-28(31)44)25(41)34-19-10-8-18(16-38)9-11-19/h8-13,17,20-21,24,38H,6-7,14-16H2,1-5H3,(H,33,45)(H,34,41)(H,35,43)(H,36,42)(H3,31,32,44)/t20-,21-,24-/m0/s1
InChIKey
MFRDXMXKXVDYPI-HFMPRLQTSA-N
Chemical Structure
2D Structure
2D structure of mDPR(Boc)-Val-Cit-PAB
CAS: 2281797-55-3
CID: 145712363
Formula: C30H43N7O9
MW: 645.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.7
XLogP3-0.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass645.31222597
Monoisotopic Mass645.31222597
Topological Polar Surface Area238 Ų
Heavy Atom Count46
Formal Charge0
Complexity1140
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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GTR19225300-01MDPR (Boc) -Val-Cit-PAB
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HY-19813mDPR-Val-Cit-PAB-MMAE
A20747-5MDPR-Val-Cit-PAB-MMAE 5mg
A20747-100MDPR-Val-Cit-PAB-MMAE 100mg
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A20747-50MDPR-Val-Cit-PAB-MMAE 50mg
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