Chem
J-GLOBAL ID：201707010199012264   Nikkaji number：J3.656.850J

N-Methyl-D-aIle-N-(methoxyacetyl-L-Val-N-methyl-D-Leu-)-L-Thr*-βAla-D-Leu-N-methyl-L-Ile-βAla-D-aIle-N-methyl-L-Val-N-methyl-L-Ala-βAla-D-Leu-OH

N-メチル-D-aIle-N-(メトキシアセチル-L-Val-N-メチル-D-Leu-)-L-Thr*-βAla-D-Leu-N-メチル-L-Ile-βAla-D-aIle-N-メチル-L-Val-N-メチル-L-Ala-βAla-D-Leu-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： C70H127N13O17
Molecular formula furigana： C70-H127-N13-O17
Molecular weight： 1422.860
InChI： InChI=1S/C70H127N13O17/c1-25-43(14)56(67(94)82(22)59(42(12)13)68(95)80(20)46(17)61(88)72-31-28-52(85)76-49(69(96)97)35-39(6)7)77-53(86)30-33-74-64(91)60(45(16)27-3)83(23)65(92)48(34-38(4)5)75-51(84)29-32-73-63(90)58(47(18)100-70(98)57(71-19)44(15)26-2)79-62(89)50(36-40(8)9)81(21)66(93)55(41(10)11)78-54(87)37-99-24/h38-50,55-60,71H,25-37H2,1-24H3,(H,72,88)(H,73,90)(H,74,91)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,89)(H,96,97)/t43-,44-,45-,46-,47+,48+,49+,50+,55-,56+,57+,58-,59-,60-/m0/s1
InChI key： LSUMBDWNKRIOQD-BBNQTQRXSA-N
SMILES： CC[C@H](C)[C@@H](NC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)COC)C(C)C)C(=O)NCCC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCCC(=O)N[C@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)N[C@H](CC(C)C)C(=O)O
Systematic name  (3)：
  • N-メチル-D-aIle-N-(メトキシアセチル-L-Val-N-メチル-D-Leu-)-L-Thr*-βAla-D-Leu-N-メチル-L-Ile-βAla-D-aIle-N-メチル-L-Val-N-メチル-L-Ala-βAla-D-Leu-OH
  • (2R)-2-{3-[(2S)-2-[(2S)-2-[(2R,3S)-2-{3-[(2S,3S)-2-[(2R)-2-{3-[(2S,3R)-2-[(2R)-2-[(2S)-2-(2-メトキシアセトアミド)-N,3-ジメチルブタンアミド]-4-メチルペンタンアミド]-3-{[(2R,3S)-3-メチル-2-(メチルアミノ)ペンタノイル]オキシ}ブタンアミド]プロパンアミド}-N,4-ジメチルペンタンアミド]-3-メチルペンタンアミド]プロパンアミド}-N,3-ジメチルペンタンアミド]-N,3-ジメチルブタンアミド]プロパンアミド]プロパンアミド}-4-メチルペンタン酸
  • (2R)-2-{3-[(2S)-2-[(2S)-2-[(2R,3S)-2-{3-[(2S,3S)-2-[(2R)-2-{3-[(2S,3R)-2-[(2R)-2-[(2S)-2-(2-methoxyacetamido)-N,3-dimethylbutanamido]-4-methylpentanamido]-3-{[(2R,3S)-3-methyl-2-(methylamino)pentanoyl]oxy}butanamido]propanamido}-N,4-dimethylpentanamido]-3-methylpentanamido]propanamido}-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]propanamido]propanamido}-4-methylpentanoic acid
Other name (1)：
  • N-Methyl-D-aIle-N-(methoxyacetyl-L-Val-N-methyl-D-Leu-)-L-Thr*-βAla-D-Leu-N-methyl-L-Ile-βAla-D-aIle-N-methyl-L-Val-N-methyl-L-Ala-βAla-D-Leu-OH
Thsaurus map：
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