Chem
J-GLOBAL ID:200907000610834450   Nikkaji number:J2.559.466E

(3S)-3-[[[3-[[[4,7,10-Tris(methoxycarbonyl)-1,4,7,10-tetraazacyclododecane-1-yl]acetyl]amino]-1-oxopropyl]-L-Asp-L-Glu-L-Val-]amino]-4-[4-(trifluoromethoxy)benzyl]-4-oxobutanoic acid

(3S)-3-[[[3-[[[4,7,10-トリス(メトキシカルボニル)-1,4,7,10-テトラアザシクロドデカン-1-イル]アセチル]アミノ]-1-オキソプロピル]-L-Asp-L-Glu-L-Val-]アミノ]-4-[4-(トリフルオロメトキシ)ベンジル]-4-オキソブタン酸
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: C45H64F3N9O19
Molecular formula furigana: C45-H64-F3-N9-O19
Molecular weight: 1092.046
InChI: InChI=1S/C45H64F3N9O19/c1-26(2)38(41(69)52-30(23-36(63)64)32(58)22-27-6-8-28(9-7-27)76-45(46,47)48)53-39(67)29(10-11-35(61)62)51-40(68)31(24-37(65)66)50-33(59)12-13-49-34(60)25-54-14-16-55(42(70)73-3)18-20-57(44(72)75-5)21-19-56(17-15-54)43(71)74-4/h6-9,26,29-31,38H,10-25H2,1-5H3,(H,49,60)(H,50,59)(H,51,68)(H,52,69)(H,53,67)(H,61,62)(H,63,64)(H,65,66)/t29-,30-,31-,38-/m0/s1
InChI key: JKFQFVMSCDSBTK-DVHKSSBSSA-N
SMILES: COC(=O)N1CCN(CC(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Cc2ccc(OC(F)(F)F)cc2)CCN(CCN(CC1)C(=O)OC)C(=O)OC
Systematic name  (3):
  • (3S)-3-[[[3-[[[4,7,10-トリス(メトキシカルボニル)-1,4,7,10-テトラアザシクロドデカン-1-イル]アセチル]アミノ]-1-オキソプロピル]-L-Asp-L-Glu-L-Val-]アミノ]-4-[4-(トリフルオロメトキシ)ベンジル]-4-オキソブタン酸
  • (3S)-3-[(2S)-2-[(2S)-4-カルボキシ-2-[(2S)-3-カルボキシ-2-(3-{2-[4,7,10-トリス(メトキシカルボニル)-1,4,7,10-テトラアザシクロドデカン-1-イル]アセトアミド}プロパンアミド)プロパンアミド]ブタンアミド]-3-メチルブタンアミド]-4-オキソ-5-[4-(トリフルオロメトキシ)フェニル]ペンタン酸
  • (3S)-3-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-3-carboxy-2-(3-{2-[4,7,10-tris(methoxycarbonyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propanamido)propanamido]butanamido]-3-methylbutanamido]-4-oxo-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
Other name (1):
  • (3S)-3-[[[3-[[[4,7,10-Tris(methoxycarbonyl)-1,4,7,10-tetraazacyclododecane-1-yl]acetyl]amino]-1-oxopropyl]-L-Asp-L-Glu-L-Val-]amino]-4-[4-(trifluoromethoxy)benzyl]-4-oxobutanoic acid
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