Chem
J-GLOBAL ID：200907015518555798
Nikkaji number：J239.768D
(1S,3S,5S)-2-[N-[(S)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl]-2-azabicyclo[3.3.0]octane-3-carboxylic acid octyl ester
(1S,3S,5S)-2-[N-[(S)-1-(エトキシカルボニル)-3-フェニルプロピル]-L-アラニル]-2-アザビシクロ[3.3.0]オクタン-3-カルボン酸オクチル
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
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
Molecular formula： C31H48N2O5
Molecular formula furigana： C31-H48-N2-O5
Molecular weight： 528.734
InChI：
InChI=1S/C31H48N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1
InChI key：
IKDBKPNTDSFTKO-BLVAWXTGSA-N
SMILES：
CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC
Systematic name (3)：
- (1S,3S,5S)-2-[N-[(S)-1-(エトキシカルボニル)-3-フェニルプロピル]-L-アラニル]-2-アザビシクロ[3.3.0]オクタン-3-カルボン酸オクチル
- オクチル (2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-エトキシ-1-オキソ-4-フェニルブタン-2-イル]アミノ}プロパノイル]-オクタヒドロシクロペンタ[b]ピロール-2-カルボキシラート
- octyl (2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
- (1S,3S,5S)-2-[N-[(S)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl]-2-azabicyclo[3.3.0]octane-3-carboxylic acid octyl ester
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