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DTAGV-1 TFA 50mg

CAT: 0628-A23939-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A23939-50Size:50 mg
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CAS Number
2624313-15-9

Chemical Information

dTAGV-1 TFA
CAS Number2624313-15-9
PubChem CID154828675
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
Molecular FormulaC70H91F3N6O16S
Molecular Weight1361.6
Topological Polar Surface Area308
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count21
Rotatable Bond Count32
Heavy Atom Count96
Formal Charge0
Complexity2290
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C68H90N6O14S.C2HF3O2/c1-12-49(47-36-57(84-9)61(86-11)58(37-47)85-10)65(79)73-34-20-18-22-51(73)67(81)88-54(31-25-44-26-32-55(82-7)56(35-44)83-8)50-21-16-17-23-53(50)87-40-60(77)69-33-19-14-13-15-24-59(76)72-63(68(4,5)6)66(80)74-39-48(75)38-52(74)64(78)71-42(2)45-27-29-46(30-28-45)62-43(3)70-41-89-62;3-2(4,5)1(6)7/h16-17,21,23,26-30,32,35-37,41-42,48-49,51-52,54,63,75H,12-15,18-20,22,24-25,31,33-34,38-40H2,1-11H3,(H,69,77)(H,71,78)(H,72,76);(H,6,7)/t42-,48+,49-,51-,52-,54+,63+;/m0./s1
InChIKey
KSEWNBIDXKMTNT-LNVAYBNASA-N
Chemical Structure
2D Structure
2D structure of dTAGV-1 TFA
CAS: 2624313-15-9
CID: 154828675
Formula: C70H91F3N6O16S
MW: 1361.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1361.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count21
Rotatable Bond Count32
Exact Mass1360.61643650
Monoisotopic Mass1360.61643650
Topological Polar Surface Area308 Ų
Heavy Atom Count96
Formal Charge0
Complexity2290
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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