Chem
J-GLOBAL ID：201507011722667999   Nikkaji number：J3.427.000G

N-[3-(Dodecylthio)-2-(ethoxycarbonyl)-1-(4-nitrophenyl)propoxycarbonyl]-L-Ala-L-Val-L-Pro-L-Ile-OH

N-[3-(ドデシルチオ)-2-(エトキシカルボニル)-1-(4-ニトロフェニル)プロポキシカルボニル]-L-Ala-L-Val-L-Pro-L-Ile-OH
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： C44H71N4[N+]O10[O-]S
Molecular formula furigana： C44-H71-N5-O11-S
Molecular weight： 878.140
InChI： InChI=1S/C44H71N5O11S/c1-8-11-12-13-14-15-16-17-18-19-27-61-28-34(43(55)59-10-3)38(32-22-24-33(25-23-32)49(57)58)60-44(56)45-31(7)39(50)46-36(29(4)5)41(52)48-26-20-21-35(48)40(51)47-37(42(53)54)30(6)9-2/h22-25,29-31,34-38H,8-21,26-28H2,1-7H3,(H,45,56)(H,46,50)(H,47,51)(H,53,54)/t30-,31-,34?,35-,36-,37-,38?/m0/s1
InChI key： HNOVJVIYSZDQKC-VETCZQIBSA-N
SMILES： CCCCCCCCCCCCSCC(C(OC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)c1ccc(cc1)[N+](=O)[O-])C(=O)OCC
Systematic name  (3)：
  • N-[3-(ドデシルチオ)-2-(エトキシカルボニル)-1-(4-ニトロフェニル)プロポキシカルボニル]-L-Ala-L-Val-L-Pro-L-Ile-OH
  • (2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[({2-[(ドデシルスルファニル)メチル]-3-エトキシ-1-(4-ニトロフェニル)-3-オキソプロポキシ}カルボニル)アミノ]プロパンアミド]-3-メチルブタノイル]ピロリジン-2-イル]ホルムアミド}-3-メチルペンタン酸
  • (2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[({2-[(dodecylsulfanyl)methyl]-3-ethoxy-1-(4-nitrophenyl)-3-oxopropoxy}carbonyl)amino]propanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
Other name (1)：
  • N-[3-(Dodecylthio)-2-(ethoxycarbonyl)-1-(4-nitrophenyl)propoxycarbonyl]-L-Ala-L-Val-L-Pro-L-Ile-OH
Thsaurus map：
Thesaurus Map

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