Chem
J-GLOBAL ID：200907051995209970   Nikkaji number：J359.716D

N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2S)-3-[[(1S)-1-(Thiazol-2-yl)-2-phenylethyl]amino]-3-oxo-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-3-methoxy-1-oxoheptan-4-yl]-N-methyl-Nα-(N,N-dimethyl-L-valyl)-L-valinamide

N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2S)-3-[[(1S)-1-(チアゾール-2-イル)-2-フェニルエチル]アミノ]-3-オキソ-1-メトキシ-2-メチルプロピル]ピロリジン-1-イル]-5-メチル-3-メトキシ-1-オキソヘプタン-4-イル]-N-メチル-Nα-(N,N-ジメチル-L-バリル)-L-バリンアミド
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： C42H68N6O6S
Molecular formula furigana： C42-H68-N6-O6-S
Molecular weight： 785.100
InChI： InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31+,32+,33-,35+,36+,37+,38-/m1/s1
InChI key： OFDNQWIFNXBECV-IFVCDVSXSA-N
SMILES： CC[C@@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
Systematic name  (3)：
  • N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2S)-3-[[(1S)-1-(チアゾール-2-イル)-2-フェニルエチル]アミノ]-3-オキソ-1-メトキシ-2-メチルプロピル]ピロリジン-1-イル]-5-メチル-3-メトキシ-1-オキソヘプタン-4-イル]-N-メチル-Nα-(N,N-ジメチル-L-バリル)-L-バリンアミド
  • (2S)-2-[(2S)-2-(ジメチルアミノ)-3-メチルブタンアミド]-N-[(3R,4S,5R)-3-メトキシ-1-[(2S)-2-[(1R,2S)-1-メトキシ-2-メチル-2-{[(1S)-2-フェニル-1-(1,3-チアゾール-2-イル)エチル]カルバモイル}エチル]ピロリジン-1-イル]-5-メチル-1-オキソヘプタン-4-イル]-N,3-ジメチルブタンアミド
  • (2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2S)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Other name (1)：
  • N-[(3R,4S,5R)-1-[(2S)-2-[(1R,2S)-3-[[(1S)-1-(Thiazol-2-yl)-2-phenylethyl]amino]-3-oxo-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-3-methoxy-1-oxoheptan-4-yl]-N-methyl-Nα-(N,N-dimethyl-L-valyl)-L-valinamide
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