Chembl429043

Structural Information

Molecular Formula

C₇₈H₈₉N₁₁O₂₅

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COC5=CC=CC=C5NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)C(=O)OC

InChI

InChI=1S/C78H89N11O25/c1-42(2)32-53(67(100)84-59(39-66(98)99)73(106)82-56(36-46-19-27-50(93)28-20-46)71(104)87-60(77(110)111)37-47-21-29-51(94)30-22-47)81-72(105)58(38-65(96)97)85-70(103)55(35-45-17-25-49(92)26-18-45)83-74(107)61(40-90)88-68(101)54(34-44-15-23-48(91)24-16-44)79-64(95)41-114-63-14-8-7-12-52(63)80-69(102)57(33-43-10-5-4-6-11-43)86-75(108)62-13-9-31-89(62)76(109)78(112)113-3/h4-8,10-12,14-30,42,53-62,90-94H,9,13,31-41H2,1-3H3,(H,79,95)(H,80,102)(H,81,105)(H,82,106)(H,83,107)(H,84,100)(H,85,103)(H,86,108)(H,87,104)(H,88,101)(H,96,97)(H,98,99)(H,110,111)/t53-,54-,55-,56-,57+,58-,59-,60-,61-,62-/m0/s1

InChIKey

JQWANTKOKUIXNQ-VDJFKOLKSA-N

Compound name

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2R)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]phenoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16130672