[(2r)-2-({(2s)-1-[(methoxycarbonyl)carbonyl]pyrrolidin-2-yl}carbonylamino)-3-phenylpropanoyl -amino-phenoxy-2-oxoethyl]-tyr(oso3)-ser(oso3)-tyr(oso3)-asp(oso3)-leu-asp(oso3)-tyr(oso3)-tyr(oso3)-oh

Structural Information

Molecular Formula

C₇₈H₈₉N₁₁O₄₅S₇

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C=O)NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)[C@H](COS(=O)(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)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/C78H89N11O45S7/c1-43(2)32-55(69(95)85-61(39-67(93)134-141(123,124)125)74(100)83-57(36-47-19-27-52(28-20-47)131-138(114,115)116)68(94)79-49(40-90)33-45-15-23-50(24-16-45)129-136(108,109)110)82-73(99)60(38-66(92)133-140(120,121)122)86-72(98)58(37-48-21-29-53(30-22-48)132-139(117,118)119)84-75(101)62(41-128-135(105,106)107)88-70(96)56(35-46-17-25-51(26-18-46)130-137(111,112)113)80-65(91)42-127-64-14-8-7-12-54(64)81-71(97)59(34-44-10-5-4-6-11-44)87-76(102)63-13-9-31-89(63)77(103)78(104)126-3/h4-8,10-12,14-30,40,43,49,55-63H,9,13,31-39,41-42H2,1-3H3,(H,79,94)(H,80,91)(H,81,97)(H,82,99)(H,83,100)(H,84,101)(H,85,95)(H,86,98)(H,87,102)(H,88,96)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)/t49-,55-,56-,57-,58-,59+,60-,61-,62-,63-/m0/s1

InChIKey

YOANHDUMWIWJJA-GXGZVFFPSA-N

Compound name

sulfo (3S)-4-[[(2S)-1-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-sulfooxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2R)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]phenoxy]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-sulfooxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxobutanoate

Related CIDs

• CID 16130673