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Chemical structure of MMAF-OtBu

GC73622

MMAF-OtBu

Also known as tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

MMAF-OtBu (Example 2) is a modified MMAF

ChemicalCAS745017-95-2MW788.07FormulaC43H73N5O8
CAS number
745017-95-2
Molecular weight
788.07
Formula
C43H73N5O8
Solubility
DMSO ： 50 mg/mL (63·45 mM; ultrasonic and warming and heat to 60°C)
InChIKey
HMBFRLXQUOOKLK-VFSYNPLYSA-N
Catalogue number
GC73622
Brand
GLPBIO
Computed properties PubChem CID 57587862 · XLogP 5.7 · TPSA 156 Ų · H-bond donors 3
XLogP
5.7
TPSA
156 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
23
Heavy atoms
56

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)C(=O)OC(C)(C)C)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

Computed descriptors from PubChem (CID 57587862), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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