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Substance Name: Mibenratide [INN]
RN: 1239011-83-6
UNII: P1T1143877
InChIKey: CQXYENUJCPYPTI-LZUXSVOASA-N

Molecular Formula

  • C87-H129-N27-O30-S2

Molecular Weight

  • 2097.2671
 
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Names and Synonyms

Name of Substance

  • Mibenratide [INN]

Synonyms

  • Mibenratide
  • Mibenratide [INN]
  • UNII-P1T1143877

Registry Numbers

CAS Registry Number

  • 1239011-83-6

FDA UNII

  • P1T1143877

System Generated Number

  • 1239011836

Structure Descriptors

InChI

1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(82(141)110-57(37-115)80(139)108-55(35-65(123)124)78(137)105-52(79(138)113-67)31-43-13-6-5-7-14-43)112-73(132)46(15-8-9-27-88)102-83(142)60-18-12-30-114(60)85(144)56(36-66(125)126)109-76(135)53(33-62(90)118)107-75(134)51(106-81(58)140)32-44-19-21-45(116)22-20-44/h5-7,13-14,19-22,40-42,46-60,67,115-116H,8-12,15-18,23-39,88H2,1-4H3,(H2,89,117)(H2,90,118)(H,97,130)(H,98,129)(H,99,127)(H,100,131)(H,101,136)(H,102,142)(H,103,143)(H,104,128)(H,105,137)(H,106,140)(H,107,134)(H,108,139)(H,109,135)(H,110,141)(H,111,133)(H,112,132)(H,113,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,91,92,95)(H4,93,94,96)/t41-,42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1

InChIKey

CQXYENUJCPYPTI-LZUXSVOASA-N

Smiles

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC(=O)O)C)CCC(=O)N)C(C)C)Cc3ccccc3)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc5ccc(cc5)O)CC(=O)N)CC(=O)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N