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Substance Name: Oxytocin, beta-mercapto-beta,beta-cyclopentamethylenepropionic acid-trp(2)-phe(3)-ile(4)-arg(8)-
RN: 130155-44-1
InChIKey: IBCDIRAZXBDEHP-PTIVSIIRSA-N

Note

  • Oxytocin antagonist.

Molecular Formula

  • C54-H76-N14-O10-S2

Molecular Weight

  • 1145.4144
 
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Names and Synonyms

Name of Substance

  • Oxytocin, beta-mercapto-beta,beta-cyclopentamethylenepropionic acid-trp(2)-phe(3)-ile(4)-arg(8)-

Synonyms

  • 1-(1-Mercaptocyclohexaneacetic acid)-2-D-tryptophan-4-L-isoleucine-8-L-argininevasopressin
  • beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid-2-tryptophyl-3-phenylalanyl-4-isoleucyl-8-arginine-oxytocin
  • Mtpia-oxytocin
  • Oxytocin, beta-mercapto-beta,beta-cyclopentamethylenepropionic acid-tryptophyl(2)-phenylalanyl(3)-isoleucyl(4)-arginine(8)-

Systematic Name

  • Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-D-tryptophan-4-L-isoleucine-8-L-arginine-

Registry Numbers

CAS Registry Number

  • 130155-44-1

System Generated Number

  • 0130155441

Structure Descriptors

InChI

1S/C54H76N14O10S2/c1-3-31(2)45(51(77)65-39(26-42(55)69)48(74)66-40(30-79)52(78)68-23-13-19-41(68)50(76)63-36(18-12-22-59-53(57)58)46(72)61-29-43(56)70)67-49(75)37(24-32-14-6-4-7-15-32)64-47(73)38(25-33-28-60-35-17-9-8-16-34(33)35)62-44(71)27-54(80)20-10-5-11-21-54/h4,6-9,14-17,28,30-31,36-41,45,60,80H,3,5,10-13,18-27,29H2,1-2H3,(H2,55,69)(H2,56,70)(H,61,72)(H,62,71)(H,63,76)(H,64,73)(H,65,77)(H,66,74)(H,67,75)(H4,57,58,59)/t31-,36-,37-,38+,39-,40-,41-,45-/m0/s1

InChIKey

IBCDIRAZXBDEHP-PTIVSIIRSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C=S)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)CC5(CCCCC5)S