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Substance Name: TAK-448 acetate
RN: 1470374-22-1
UNII: F5X2S8T7CV
InChIKey: ITKNOAGWRWNSIK-NHDJLUSCSA-N

Molecular Formula

  • C58-H80-N16-O14.C2-H4-O2

Molecular Weight

  • 1285.4196
 
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Names and Synonyms

Name of Substance

  • TAK-448 acetate

Synonyms

  • TAK-448 acetate
  • UNII-F5X2S8T7CV

Registry Numbers

CAS Registry Number

  • 1470374-22-1

FDA UNII

  • F5X2S8T7CV

System Generated Number

  • 1470374221

Structure Descriptors

InChI

1S/C58H80N16O14.C2H4O2/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34;1-2(3)4/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88);1H3,(H,3,4)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+;/m1./s1

InChIKey

ITKNOAGWRWNSIK-NHDJLUSCSA-N

Smiles

C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](Cc5ccc(cc5)O)NC(=O)C)O)O.CC(=O)O