Chem
J-GLOBAL ID:200907050864976139   Nikkaji number:J701.102D

2-(Hydroxymethyl)-5-[N-[[(3S,4S)-4-[(tert-butyloxycarbonyl)amino]-3-hydroxy-5-phenylvaleryl]-L-Glu-L-Phe-]cytosin-1-yl]-1,3-oxathiolane

2-(ヒドロキシメチル)-5-[N-[[(3S,4S)-4-[(tert-ブチルオキシカルボニル)アミノ]-3-ヒドロキシ-5-フェニルバレリル]-L-Glu-L-Phe-]シトシン-1-イル]-1,3-オキサチオラン
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: C38H48N6O11S
Molecular formula furigana: C38-H48-N6-O11-S
Molecular weight: 796.890
InChI: InChI=1S/C38H48N6O11S/c1-38(2,3)55-37(53)41-26(18-23-10-6-4-7-11-23)28(46)20-30(47)39-25(14-15-32(48)49)34(50)40-27(19-24-12-8-5-9-13-24)35(51)42-29-16-17-44(36(52)43-29)31-22-56-33(21-45)54-31/h4-13,16-17,25-28,31,33,45-46H,14-15,18-22H2,1-3H3,(H,39,47)(H,40,50)(H,41,53)(H,48,49)(H,42,43,51,52)/t25-,26-,27-,28-,31?,33?/m0/s1
InChI key: BMFYZXSOKPMISB-WFANQTNUSA-N
SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccn(C2CSC(CO)O2)c(=O)n1
Systematic name  (3):
  • 2-(ヒドロキシメチル)-5-[N-[[(3S,4S)-4-[(tert-ブチルオキシカルボニル)アミノ]-3-ヒドロキシ-5-フェニルバレリル]-L-Glu-L-Phe-]シトシン-1-イル]-1,3-オキサチオラン
  • (4S)-4-[(3S,4S)-4-{[(tert-ブトキシ)カルボニル]アミノ}-3-ヒドロキシ-5-フェニルペンタンアミド]-4-{[(1S)-1-({1-[2-(ヒドロキシメチル)-1,3-オキサチオラン-5-イル]-2-オキソ-1,2-ジヒドロピリミジン-4-イル}カルバモイル)-2-フェニルエチル]カルバモイル}ブタン酸
  • (4S)-4-[(3S,4S)-4-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-5-phenylpentanamido]-4-{[(1S)-1-({1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}carbamoyl)-2-phenylethyl]carbamoyl}butanoic acid
Other name (1):
  • 2-(Hydroxymethyl)-5-[N-[[(3S,4S)-4-[(tert-butyloxycarbonyl)amino]-3-hydroxy-5-phenylvaleryl]-L-Glu-L-Phe-]cytosin-1-yl]-1,3-oxathiolane
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