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Substance Name: Detirelix acetate [USAN]
RN: 102583-46-0
UNII: V81F7B15KR
InChIKey: JJGCQOXTSHXMKH-ZJURQMCGSA-N

Classification Code

  • Antagonist (LHRH)

Molecular Formula

  • C78-H105-Cl-N18-O13.2C2-H4-O2

Molecular Weight

  • 1658.3567
 
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Names and Synonyms

Name of Substance

  • Detirelix acetate [USAN]

Synonyms

  • D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N(sup 6)-((ethylamino)(ethylimino)methyl)-D-lysyl-L-leucyl-L-arginyl-L-prolyl-, diacetate (salt)
  • Detirelix acetate
  • N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N(sup 6)-(N,N'-diethylamidino)-D-lysyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide diacetate (salt)
  • N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N6-(N,N-diethylamidino)-D-lysyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide diacetate (salt)
  • RS 68439
  • RS-68439
  • UNII-V81F7B15KR

Systematic Name

  • D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N6-(bis(ethylamino)methylene)-D-lysyl-L-leucyl-L-arginyl-L-prolyl-, diacetate (salt)

Registry Numbers

CAS Registry Number

  • 102583-46-0

FDA UNII

  • V81F7B15KR

System Generated Number

  • 0102583460

Molecular Formulas

Molecular Formula

  • C78-H105-Cl-N18-O13.2C2-H4-O2

Molecular Formula Fragments

  • C2-H4-O2
  • C78-H105-Cl-N18-O13
  • COMPONENT

Structure Descriptors

InChI

1S/C78H105ClN18O13.2C2H4O2/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50;2*1-2(3)4/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86);2*1H3,(H,3,4)/t46-,58-,59+,60+,61-,62+,63-,64-,65+,66+;;/m1../s1

InChIKey

JJGCQOXTSHXMKH-ZJURQMCGSA-N

Smiles

CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5ccc(cc5)Cl)NC(=O)[C@@H](Cc6ccc7ccccc7c6)NC(=O)C)NCC.CC(=O)O.CC(=O)O