Chem
J-GLOBAL ID：200907002290381951   Nikkaji number：J574.006A

6α-[[Phenyl[(E)-4-(phenylethylamino)-1,4-dioxo-2-butenylamino]acetyl]amino]penicillanic acid

6α-[[フェニル[(E)-4-(フェニルエチルアミノ)-1,4-ジオキソ-2-ブテニルアミノ]アセチル]アミノ]ペニシラン酸
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： C28H30N4O6S
Molecular formula furigana： C28-H30-N4-O6-S
Molecular weight： 550.630
InChI： InChI=1S/C28H30N4O6S/c1-4-31(18-13-9-6-10-14-18)20(34)16-15-19(33)29-21(17-11-7-5-8-12-17)24(35)30-22-25(36)32-23(27(37)38)28(2,3)39-26(22)32/h5-16,21-23,26H,4H2,1-3H3,(H,29,33)(H,30,35)(H,37,38)/b16-15+/t21?,22-,23+,26-/m1/s1
InChI key： KKQVOUVCFWIOFE-ANDZUMJBSA-N
SMILES： CCN(C(=O)/C=C/C(=O)NC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c1ccccc1)c1ccccc1
Systematic name  (3)：
  • 6α-[[フェニル[(E)-4-(フェニルエチルアミノ)-1,4-ジオキソ-2-ブテニルアミノ]アセチル]アミノ]ペニシラン酸
  • (2S,5R,6R)-6-{2-[(2E)-3-[エチル(フェニル)カルバモイル]プロパ-2-エンアミド]-2-フェニルアセトアミド}-3,3-ジメチル-7-オキソ-4-チア-1-アザビシクロ[3.2.0]ヘプタン-2-カルボン酸
  • (2S,5R,6R)-6-{2-[(2E)-3-[ethyl(phenyl)carbamoyl]prop-2-enamido]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Other name (1)：
  • 6α-[[Phenyl[(E)-4-(phenylethylamino)-1,4-dioxo-2-butenylamino]acetyl]amino]penicillanic acid
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