
 CHEMBL1774344

141145  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  15   1  77  -1
M  END

>  <Chemical Name>
CHEMBL1774344

>  <PubChem CID>
52953219

>  <Formula>
C57H64F3N9O7S

>  <Molecular Weight>
1076.250000

>  <IUPAC Name>
(2R)-5-[[amino-[4-[4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoylamino]butylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)NCCCCNC(=O)NC(=NCCCC(C(=O)NCC4=CC=C(C=C4)O)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6)N.C(=O)(C(F)(F)F)[O-]

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)NCCCCNC(=O)NC(=NCCC[C@H](C(=O)NCC4=CC=C(C=C4)O)NC(=O)C(C5=CC=CC=C5)C6=CC=CC=C6)N.C(=O)(C(F)(F)F)[O-]

>  <InChI Std. ID>
InChI=1S/C55H63N9O5S.C2HF3O2/c1-63(2)44-31-27-40(28-32-44)17-9-12-26-50-64(47-23-10-11-24-48(47)70-50)38-16-25-49(66)57-35-13-14-36-59-55(69)62-54(56)58-37-15-22-46(52(67)60-39-41-29-33-45(65)34-30-41)61-53(68)51(42-18-5-3-6-19-42)43-20-7-4-8-21-43;3-2(4,5)1(6)7/h3-12,17-21,23-24,26-34,46,51H,13-16,22,25,35-39H2,1-2H3,(H7-,56,57,58,59,60,61,62,65,66,67,68,69);(H,6,7)/t46-;/m1./s1

>  <InChI Key>
DHCXLHHNIJCKEW-FYQWNKFKSA-N

