Chem
J-GLOBAL ID：201207094228248851   Nikkaji number：J3.066.916I

(1S)-2,2-Dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-[[(1S)-2,2-dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-[[(1S)-2,2-dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-(benzyloxycarbonylamino)-L-Pro-]amino]cyclobutane-1α-yl]carbonylamino]-L-Pro-]amino]cyclobutane-1α-yl]carbonylamino]-L-Pro-]amino]cyclobutane-1α-carboxylic acid methyl ester

tert-ブチル (2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-{[(ベンジルオキシ)カルボニル]アミノ}-1-[(tert-ブトキシ)カルボニル]ピロリジン-2-アミド]-2,2-ジメチルシクロブタネアミド]-1-[(tert-ブトキシ)カルボニル]ピロリジン-2-アミド]-2,2-ジメチルシクロブタネアミド]-2-{[(1R,3S)-3-(メトキシカルボニル)-2,2-ジメチルシクロブチル]カルバモイル}ピロリジン-1-カルボキシラート
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： C60H91N9O15
Molecular formula furigana： C60-H91-N9-O15
Molecular weight： 1178.436
InChI： InChI=1S/C60H91N9O15/c1-55(2,3)82-52(77)67-28-33(61-46(71)37-26-43(59(37,12)13)65-49(74)41-24-35(30-69(41)54(79)84-57(7,8)9)63-51(76)81-31-32-20-18-17-19-21-32)22-39(67)47(72)64-42-25-36(58(42,10)11)45(70)62-34-23-40(68(29-34)53(78)83-56(4,5)6)48(73)66-44-27-38(50(75)80-16)60(44,14)15/h17-21,33-44H,22-31H2,1-16H3,(H,61,71)(H,62,70)(H,63,76)(H,64,72)(H,65,74)(H,66,73)/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+/m0/s1
InChI key： NHMYNFXGSKCIMI-ZVENLEOPSA-N
SMILES： COC(=O)[C@H]1C[C@@H](NC(=O)[C@@H]2C[C@@H](CN2C(=O)OC(C)(C)C)NC(=O)[C@H]2C[C@@H](NC(=O)[C@@H]3C[C@@H](CN3C(=O)OC(C)(C)C)NC(=O)[C@H]3C[C@@H](NC(=O)[C@@H]4C[C@@H](CN4C(=O)OC(C)(C)C)NC(=O)OCc4ccccc4)C3(C)C)C2(C)C)C1(C)C
Systematic name  (3)：
  • (1S)-2,2-ジメチル-3α-[[(4S)-1-(tert-ブトキシカルボニル)-4α-[[(1S)-2,2-ジメチル-3α-[[(4S)-1-(tert-ブトキシカルボニル)-4α-[[(1S)-2,2-ジメチル-3α-[[(4S)-1-(tert-ブトキシカルボニル)-4α-(ベンジルオキシカルボニルアミノ)-L-Pro-]アミノ]シクロブタン-1α-イル]カルボニルアミノ]-L-Pro-]アミノ]シクロブタン-1α-イル]カルボニルアミノ]-L-Pro-]アミノ]シクロブタン-1α-カルボン酸メチル
  • tert-ブチル (2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-{[(ベンジルオキシ)カルボニル]アミノ}-1-[(tert-ブトキシ)カルボニル]ピロリジン-2-アミド]-2,2-ジメチルシクロブタネアミド]-1-[(tert-ブトキシ)カルボニル]ピロリジン-2-アミド]-2,2-ジメチルシクロブタネアミド]-2-{[(1R,3S)-3-(メトキシカルボニル)-2,2-ジメチルシクロブチル]カルバモイル}ピロリジン-1-カルボキシラート
  • tert-butyl (2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-[(1S,3R)-3-[(2S,4S)-4-{[(benzyloxy)carbonyl]amino}-1-[(tert-butoxy)carbonyl]pyrrolidine-2-amido]-2,2-dimethylcyclobutaneamido]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-amido]-2,2-dimethylcyclobutaneamido]-2-{[(1R,3S)-3-(methoxycarbonyl)-2,2-dimethylcyclobutyl]carbamoyl}pyrrolidine-1-carboxylate
Other name (1)：
  • (1S)-2,2-Dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-[[(1S)-2,2-dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-[[(1S)-2,2-dimethyl-3α-[[(4S)-1-(tert-butoxycarbonyl)-4α-(benzyloxycarbonylamino)-L-Pro-]amino]cyclobutane-1α-yl]carbonylamino]-L-Pro-]amino]cyclobutane-1α-yl]carbonylamino]-L-Pro-]amino]cyclobutane-1α-carboxylic acid methyl ester
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