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Substance Name: S 16474
RN: 149250-10-2
InChIKey: NVGWKYCLAXBZHG-BLNRAPBNSA-N

Note

  • Abo - 2-azabicyclo(2.2.2)octane-3(S)-carboxylic acid; despite synonym, this is not a cyclic peptide.

Classification Codes

  • Neurokinin-1 Receptor Antagonists
  • Neurotransmitter Agents

Molecular Formula

  • C44-H48-N6-O8.Na

Molecular Weight

  • 811.887
 
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Names and Synonyms

Results Name

  • S 16474

Synonym

  • S-16474

Systematic Name

  • L-Phenylalaninamide, 1-(3-carboxy-1-oxopropyl)-N-(((3S,9aS)-octahydro-1,4-dioxo-6,9-ethano-2H-pyrido(1,2-a)pyrazin-3-yl)acetyl)-D-tryptophyl-N-methyl-N-(phenylmethyl)-, monosodium salt

Registry Numbers

CAS Registry Number

  • 149250-10-2

System Generated Number

  • 0149250102

Structure Descriptors

InChI

1S/C44H48N6O8.Na/c1-48(25-28-12-6-3-7-13-28)36(22-27-10-4-2-5-11-27)42(56)47-41(55)33(23-30-26-49(38(52)20-21-39(53)54)35-15-9-8-14-32(30)35)45-37(51)24-34-44(58)50-31-18-16-29(17-19-31)40(50)43(57)46-34;/h2-15,26,29,31,33-34,36,40H,16-25H2,1H3,(H,45,51)(H,46,57)(H,53,54)(H,47,55,56);/q;-1/t29?,31?,33-,34+,36+,40+;/m1./s1

InChIKey

NVGWKYCLAXBZHG-BLNRAPBNSA-N

Smiles

C([C@@H]([N@@](Cc1ccccc1)C)Cc1ccccc1)(=O)NC([C@H](NC(=O)C[C@@H]1NC([C@H]2N(C1=O)C1CCC2CC1)=O)Cc1cn(c2ccccc12)C(CCC(=O)O)=O)=O.[Na-]