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Substance Name: Merotocin [INN]
RN: 1190083-57-8
UNII: UW3ON116CO
InChIKey: PVVHQWISMVJHFK-NIFJBHDKSA-N

Molecular Formula

  • C48-H68-F-N11-O12-S

Molecular Weight

  • 1042.1942
 
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Names and Synonyms

Name of Substance

  • Merotocin [INN]

Synonyms

  • Glycinamide, N-(4-mercapto-1-oxobutyl)-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-N-((4-fluorophenyl)methyl)glycyl-L-leucyl-, cyclic (1->5)-thioether
  • Merotocin
  • Merotocin [INN]
  • N-(4-Sulfanylbutanoyl)-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-N-((4-fluorophenyl)methyl)glycyl-L-leucylglycinamide cyclic (1-5)-thioether
  • UNII-UW3ON116CO

Registry Numbers

CAS Registry Number

  • 1190083-57-8

FDA UNII

  • UW3ON116CO

System Generated Number

  • 1190083578

Structure Descriptors

InChI

1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1

InChIKey

PVVHQWISMVJHFK-NIFJBHDKSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)C(=O)N(Cc3ccc(cc3)F)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N