Chem
J-GLOBAL ID:200907005734933440
Nikkaji number:J924.197C
Melagatran
メラガトラン
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C22 H31 N5 O4
Molecular formula furigana:
C22-H31-N5-O4
Molecular weight:
429.521
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
InChI key:
DKWNMCUOEDMMIN-PKOBYXMFSA-N
SMILES:
NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
Systematic name (3):
N-[(R)-2-[(2S)-2-[(4-アミジノベンジル)カルバモイル]アゼチジン-1-イル]-1-シクロヘキシル-2-オキソエチル]グリシン
2-{[(1R)-2-[(2S)-2-{[(4-カルバムイミドイルフェニル)メチル]カルバモイル}アゼチジン-1-イル]-1-シクロヘキシル-2-オキソエチル]アミノ}酢酸
2-{[(1R)-2-[(2S)-2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid
Other name (3):
メラガトラン
Melagatran
N-[(R)-2-[(2S)-2-[(4-Amidinobenzyl)carbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]glycine
CAS registry number:
159776-70-2
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