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Substance Name: Oxytocin, 1beta-mercapto-beta, beta-diethylpropionic acid-(3,5-dibromo-tyr)(2)-
RN: 57292-38-3
InChIKey: QGGVMUIUYLJJCE-INEPMAQQSA-N

Note

  • Inhibitor of oxytocin.

Molecular Weight

  • 1206.08
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 1beta-mercapto-beta, beta-diethylpropionic acid-(3,5-dibromo-tyr)(2)-

Synonyms

  • 1beta-Mercapto-beta,beta-diethylpropionic acid-2-(3,5-dibromo-tyr)-oxytocin
  • Oxytocin, 1beta-mercapto-beta,beta-diethylpropionic acid-(3,5-dibromotyrosine)(2)-

Systematic Name

  • Oxytocin, 1-(3-ethyl-3-mercaptopentanoic acid)-2-(3,5-dibromo-L-tyrosine)-

Registry Numbers

CAS Registry Number

  • 57292-38-3

System Generated Number

  • 0057292383

Structure Descriptors

InChI

1S/C47H71Br2N11O12S2/c1-7-24(6)38-45(71)55-28(12-13-34(50)61)41(67)56-31(19-35(51)62)42(68)58-32(46(72)60-14-10-11-33(60)44(70)57-29(15-23(4)5)40(66)53-21-36(52)63)22-73-74-47(8-2,9-3)20-37(64)54-30(43(69)59-38)18-25-16-26(48)39(65)27(49)17-25/h16-17,23-24,28-33,38,65H,7-15,18-22H2,1-6H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,71)(H,56,67)(H,57,70)(H,58,68)(H,59,69)/t24-,28-,29-,30-,31-,32-,33?,38?/m0/s1

InChIKey

QGGVMUIUYLJJCE-INEPMAQQSA-N

Smiles

C(C)C1(SSC[C@H](NC([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC([C@@H](NC(C1)=O)Cc1cc(c(c(c1)Br)O)Br)=O)[C@H](CC)C)CCC(N)=O)CC(N)=O)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC(C)C)C(=O)NCC(N)=O)=O)=O)CC