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N-Boc-Val-Dil-Dap-Doe

CAT: 0931-T12141-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T12141-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135383-62-9
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
N-Boc-Val-Dil-Dap-Doe is used in the synthesis of Dolastatin 10, a potent antimitotic peptide that inhibits tubulin polymerization.
Smiles
[C@H]([C@H](C(N[C@@H](CC1=CC=CC=C1)C2=NC=CS2)=O)C)(OC)[C@]3(N(C(C[C@H]([C@@H](N(C([C@@H](NC(OC(C)(C)C)=O)[C@@H](C)C)=O)C)[C@H](CC)C)OC)=O)CCC3)[H]
Molecular Formula
C40H63N5O7S
Molecular Weight
758.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Boc-Val-Dil-Dap-Doe
CAS Number135383-62-9
PubChem CID15736121
IUPAC Nametert-butyl N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC40H63N5O7S
Molecular Weight758.0
XLogP5.8
Topological Polar Surface Area168
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Heavy Atom Count53
Formal Charge0
Complexity1180
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H63N5O7S/c1-12-26(4)34(44(9)38(48)33(25(2)3)43-39(49)52-40(6,7)8)31(50-10)24-32(46)45-21-16-19-30(45)35(51-11)27(5)36(47)42-29(37-41-20-22-53-37)23-28-17-14-13-15-18-28/h13-15,17-18,20,22,25-27,29-31,33-35H,12,16,19,21,23-24H2,1-11H3,(H,42,47)(H,43,49)/t26-,27+,29-,30-,31+,33-,34-,35+/m0/s1
InChIKey
VHKMRSGIFYHXIF-RMCOTOGESA-N
Chemical Structure
2D Structure
2D structure of N-Boc-Val-Dil-Dap-Doe
CAS: 135383-62-9
CID: 15736121
Formula: C40H63N5O7S
MW: 758.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight758.0
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Exact Mass757.44482054
Monoisotopic Mass757.44482054
Topological Polar Surface Area168 Ų
Heavy Atom Count53
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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