Ac-asp-glu-dif-ile-cha-cys-tic-nle-ser-tyr-nh2

Structural Information

Molecular Formula

C₇₂H₉₅N₁₁O₁₈S

SMILES

CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NOC(=O)C2CC3=CC=CC=C3C(N2)C(=O)[C@H](CS)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C72H95N11O18S/c1-5-7-27-50(66(94)79-55(38-84)69(97)77-51(64(73)92)34-43-28-30-47(86)31-29-43)83-101-72(100)54-36-46-25-17-18-26-48(46)61(75-54)63(91)56(39-102)80-67(95)52(35-42-19-11-8-12-20-42)78-70(98)60(40(3)6-2)81-71(99)62(59(44-21-13-9-14-22-44)45-23-15-10-16-24-45)82-65(93)49(32-33-57(87)88)76-68(96)53(37-58(89)90)74-41(4)85/h9-10,13-18,21-26,28-31,40,42,49-56,59-62,75,83-84,86,102H,5-8,11-12,19-20,27,32-39H2,1-4H3,(H2,73,92)(H,74,85)(H,76,96)(H,77,97)(H,78,98)(H,79,94)(H,80,95)(H,81,99)(H,82,93)(H,87,88)(H,89,90)/t40-,49-,50-,51-,52-,53-,54?,55-,56-,60-,61?,62-/m0/s1

InChIKey

LUDQBBAAWZELHV-FIKQGWCLSA-N

Compound name

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[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]amino]oxycarbonyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130591