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(S)-methyl 2-((R)-2-((S)-2-((Z)-2-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)acetamido)-4-methylpentanamido)-4-methylpentanamido)-4-methylpentanoate

View entire compound with spectra: 1 MS (GC)

(S)-methyl 2-((R)-2-((S)-2-((Z)-2-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)acetamido)-4-methylpentanamido)-4-methylpentanamido)-4-methylpentanoate
SpectraBase Compound ID 5bIDugmpv3n
InChI InChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/b24-17-/t25-,26+,27-,29-/m0/s1
InChIKey CICCRFXXVJZWET-MBEALPHJSA-N
Mol Weight 598.8 g/mol
Molecular Formula C33H50N4O6
Exact Mass 598.373035 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FisAPA9xtRN
Name (S)-methyl 2-((R)-2-((S)-2-((Z)-2-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)acetamido)-4-methylpentanamido)-4-methylpentanamido)-4-methylpentanoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C33H50N4O6
InChI InChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/b24-17-/t25-,26+,27-,29-/m0/s1
InChIKey CICCRFXXVJZWET-MBEALPHJSA-N
Literature Reference DOI 10.1002_1615-4169(200209)344_8_855
Molecular Weight 598.785 g/mol
SMILES N(C(\C=C\1c2c(C(=O)N[C@]1(C(C)C)[H])cccc2)=O)[C@](C(N[C@@](C(=O)N[C@@](CC(C)C)(C(=O)OC)[H])(CC(C)C)[H])=O)(CC(C)C)[H]
SPLASH splash10-0gy9-1291010000-23a0ca3c13cf3797fd20
Source of Spectrum ASC-344-861-11
Synonyms (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-1-oxo-2-[[(2Z)-1-oxo-2-[(3S)-1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene]ethyl]amino]pentyl]amino]-1-oxopentyl]amino]pentanoic acid methyl ester Methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[(2Z)-2-[(3S)-1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate Methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2Z)-2-[(3S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate Methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[(2Z)-2-[(3S)-1-oxidanylidene-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene]ethanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
Wiley ID 1767318