N-{[(3r)-2-(n-acetyl-l-alpha-glutamyl-l-alpha-aspartyl-3,3-diphenyl-l-alanyl-l-valyl-l-leucyl-l-cysteinyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-l-norleucyl-l-seryl-l-tyrosinamide

Structural Information

Molecular Formula

C₆₈H₈₉N₁₁O₁₇S

SMILES

CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C

InChI

InChI=1S/C68H89N11O17S/c1-7-8-23-46(60(88)75-51(35-80)64(92)72-48(59(69)87)31-40-24-26-45(82)27-25-40)71-65(93)53-32-43-21-15-16-22-44(43)34-79(53)68(96)52(36-97)76-62(90)49(30-37(2)3)74-66(94)57(38(4)5)77-67(95)58(56(41-17-11-9-12-18-41)42-19-13-10-14-20-42)78-63(91)50(33-55(85)86)73-61(89)47(70-39(6)81)28-29-54(83)84/h9-22,24-27,37-38,46-53,56-58,80,82,97H,7-8,23,28-36H2,1-6H3,(H2,69,87)(H,70,81)(H,71,93)(H,72,92)(H,73,89)(H,74,94)(H,75,88)(H,76,90)(H,77,95)(H,78,91)(H,83,84)(H,85,86)/t46-,47-,48-,49-,50-,51-,52-,53+,57-,58-/m0/s1

InChIKey

YSJPSHHZPJXBGX-ZXQHHRIGSA-N

Compound name

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16133704