Melagatran

CAS Registry Number®

159776-70-2

CAS Name

Melagatran

Molecular Formula

C22H31N5O4

Molecular Mass

429.51

Cite this Page

Melagatran.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=159776-70-2 (retrieved 2024-11-22) (CAS RN: 159776-70-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

InChIKey

InChIKey=DKWNMCUOEDMMIN-PKOBYXMFSA-N

SMILES

C([C@H](NCC(O)=O)C1CCCCC1)(=O)N2[C@H](C(NCC3=CC=C(C(=N)N)C=C3)=O)CC2

Canonical SMILES

O=C(O)CNC(C(=O)N1CCC1C(=O)NCC2=CC=C(C=C2)C(=N)N)C3CCCCC3

Other Names for this Substance

  • Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-
  • Glycine, N-[2-[2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-, [S-(R*,S*)]-
  • N-[(1R)-2-[(2S)-2-[[[[4-(Aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]glycine
  • Melagatran

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