Chem
J-GLOBAL ID:200907039527476066
Nikkaji number:J580.253I
Bis[1-[(S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4α-(phenylthio)-L-proline] calcium salt
ビス[1-[(S)-3-(ベンゾイルチオ)-2-メチル-1-オキソプロピル]-4α-(フェニルチオ)-L-プロリン]カルシウム
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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:
C44 H44 CaN2 O8 S4
Molecular formula furigana:
C44-H44-CA-N2-O8-S4
Molecular weight:
897.160
InChI:
InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
InChI key:
NSYUKKYYVFVMST-LETVYOFWSA-L
SMILES:
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(=O)O[Ca]OC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](C)CSC(=O)c1ccccc1)Sc1ccccc1)Sc1ccccc1
Systematic name (3):
ビス[1-[(S)-3-(ベンゾイルチオ)-2-メチル-1-オキソプロピル]-4α-(フェニルチオ)-L-プロリン]カルシウム
[(2S,4S)-1-[(2S)-3-(ベンゾイルスルファニル)-2-メチルプロパノイル]-4-(フェニルスルファニル)ピロリジン-2-カルボニルオキシ]カルシオ (2S,4S)-1-[(2S)-3-(ベンゾイルスルファニル)-2-メチルプロパノイル]-4-(フェニルスルファニル)ピロリジン-2-カルボキシラート
[(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carbonyloxy]calcio (2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate
Other name (1):
Bis[1-[(S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4α-(phenylthio)-L-proline] calcium salt
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