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Substance Name: GR 82334
RN: 129623-01-4
InChIKey: KWECNVXXONDEKG-JTCMYMKESA-N

Note

  • Tachykinin NK-1 receptor antagonist.

Molecular Formula

  • C69-H91-N15-O16

Molecular Weight

  • 1386.57
 
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Names and Synonyms

Name of Substance

  • GR 82334

Synonyms

  • GR-82334
  • Physalaemin(1-11), D-pro(9)(spiro-gamma-lactam)leu(10)-trp(11)-

Systematic Name

  • Physalemin, 9-deglycine-10-((5S)-6-oxo-L-alpha-(2-methylpropyl)-1,7-diazaspiro(4.4)nonane-7-acetic acid)-11-L-tryptophanamide-

Registry Numbers

CAS Registry Number

  • 129623-01-4

System Generated Number

  • 0129623014

Structure Descriptors

InChI

1S/C69H91N15O16/c1-38(2)31-54(65(97)77-48(58(72)90)34-42-37-73-45-16-8-7-15-44(42)45)83-30-26-69(68(83)100)25-12-29-84(69)67(99)51(33-41-19-21-43(85)22-20-41)81-62(94)49(32-40-13-5-4-6-14-40)78-61(93)46(17-9-10-27-70)76-63(95)50(35-55(71)86)79-64(96)53-18-11-28-82(53)66(98)52(36-57(88)89)80-59(91)39(3)74-60(92)47-23-24-56(87)75-47/h4-8,13-16,19-22,37-39,46-54,73,85H,9-12,17-18,23-36,70H2,1-3H3,(H2,71,86)(H2,72,90)(H,74,92)(H,75,87)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,91)(H,81,94)(H,88,89)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,69-/m0/s1

InChIKey

KWECNVXXONDEKG-JTCMYMKESA-N

Smiles

N1(C([C@@]2(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]3N(C([C@@H](NC([C@@H](NC([C@H]4NC(=O)CC4)=O)C)=O)CC(=O)O)=O)CCC3)=O)CC(=O)N)=O)CCCCN)=O)Cc3ccccc3)=O)Cc3ccc(O)cc3)=O)CCC2)CC1)=O)[C@H](C(N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)=O)CC(C)C