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Substance Name: Icatibant acetate [USAN]
RN: 138614-30-9
UNII: 325O8467XK
InChIKey: HKMZRZUEADSZDQ-DZJWSCHMSA-N

Classification Codes

  • Antagonist (Bradykinin)
  • Bradykinin Antagonists

Molecular Formula

  • C59-H89-N19-O13-S.x-C2-H4-O2

Molecular Weight

  • 1364.5897
 
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Names and Synonyms

Name of Substance

  • Icatibant acetate [USAN]

Synonyms

  • (R)-Arginyl-(S)-arginyl-(S)-prolyl-(2S,4R)-(4-hydroxyprolyl)glycyl-(S)-(3-(2-thienyl)alanyl)-(S)-seryl-(R)-((1,2,3,4-tetrahydro-3-isoquinolyl)carbonyl)-(2S,3aS,7aS)-((hexahydro-2-indolinyl)carbonyl)-(S)-arginine acetate (salt)
  • Firazyr
  • HOE 140
  • Icatibant acetate
  • UNII-325O8467XK

Systematic Name

  • L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-, acetate (salt)

Registry Numbers

CAS Registry Number

  • 138614-30-9

FDA UNII

  • 325O8467XK

Related Registry Number

  • 130308-48-4 (Parent)

System Generated Number

  • 0138614309

Molecular Formulas

Molecular Formula

  • C59-H89-N19-O13-S.x-C2-H4-O2

Molecular Formula Fragments

  • C2-H4-O2
  • C59-H89-N19-O13-S
  • COMPONENT

Structure Descriptors

InChI

1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1

InChIKey

HKMZRZUEADSZDQ-DZJWSCHMSA-N

Smiles

CC(=O)O.N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)N[C@@H](Cc3cccs3)C(=O)N[C@@H](CO)C(=O)N4Cc5ccccc5C[C@@H]4C(=O)N6[C@H]7CCCC[C@H]7C[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O