Chem
J-GLOBAL ID：200907001004018547   Nikkaji number：J1.252.469B

N-[[(3R)-5,8-Dioxo-6α-(2-aminoethyl)-1-thia-4,7-diazacyclotridecane-3β-yl]carbonyl]-L-Thr-L-Val-L-Thr-(4-phenylbutyl)NH2

N-[[(3R)-5,8-ジオキソ-6α-(2-アミノエチル)-1-チア-4,7-ジアザシクロトリデカン-3β-イル]カルボニル]-L-Thr-L-Val-L-Thr-(4-フェニルブチル)NH2
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： C36H59N7O8S
Molecular formula furigana： C36-H59-N7-O8-S
Molecular weight： 749.970
InChI： InChI=1S/C36H59N7O8S/c1-22(2)29(35(50)43-30(23(3)44)34(49)38-19-11-10-15-25-13-7-5-8-14-25)41-36(51)31(24(4)45)42-33(48)27-21-52-20-12-6-9-16-28(46)39-26(17-18-37)32(47)40-27/h5,7-8,13-14,22-24,26-27,29-31,44-45H,6,9-12,15-21,37H2,1-4H3,(H,38,49)(H,39,46)(H,40,47)(H,41,51)(H,42,48)(H,43,50)/t23-,24-,26?,27?,29+,30+,31+/m1/s1
InChI key： CSAFWPHXHMAQMV-UPKRHXHISA-N
SMILES： CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1CSCCCCCC(=O)NC(CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCCc1ccccc1
Systematic name  (3)：
  • N-[[(3R)-5,8-ジオキソ-6α-(2-アミノエチル)-1-チア-4,7-ジアザシクロトリデカン-3β-イル]カルボニル]-L-Thr-L-Val-L-Thr-(4-フェニルブチル)NH2
  • (2S)-2-[(2S,3R)-2-{[(3R,6S)-6-(2-アミノエチル)-5,8-ジオキソ-1-チア-4,7-ジアザシクロトリデカン-3-イル]ホルムアミド}-3-ヒドロキシブタンアミド]-N-[(1S,2R)-2-ヒドロキシ-1-[(4-フェニルブチル)カルバモイル]プロピル]-3-メチルブタンアミド
  • (2S)-2-[(2S,3R)-2-{[(3R,6S)-6-(2-aminoethyl)-5,8-dioxo-1-thia-4,7-diazacyclotridecan-3-yl]formamido}-3-hydroxybutanamido]-N-[(1S,2R)-2-hydroxy-1-[(4-phenylbutyl)carbamoyl]propyl]-3-methylbutanamide
Other name (1)：
  • N-[[(3R)-5,8-Dioxo-6α-(2-aminoethyl)-1-thia-4,7-diazacyclotridecane-3β-yl]carbonyl]-L-Thr-L-Val-L-Thr-(4-phenylbutyl)NH2
Thsaurus map：
Thesaurus Map

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