N-carbomethoxycarbonyl-prolyl-phenylalaninyl-y(oso3)-d-i-n-y(oso3)-y(oso3)-t(oso3)-s(oso3)-e-oh

Structural Information

Molecular Formula

C₇₈H₉₅N₁₃O₄₂S₅

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)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)N[C@@H](C(C)OS(=O)(=O)O)C(=O)N[C@@H](COS(=O)(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)COC4=CC=CC=C4NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)C(=O)OC

InChI

InChI=1S/C78H95N13O42S5/c1-5-40(2)64(89-71(103)56(37-63(96)97)85-66(98)51(33-43-17-23-46(24-18-43)131-136(118,119)120)80-61(93)39-128-59-16-10-9-14-49(59)81-67(99)53(32-42-12-7-6-8-13-42)86-73(105)58-15-11-31-91(58)76(108)78(111)127-4)74(106)87-55(36-60(79)92)69(101)83-52(34-44-19-25-47(26-20-44)132-137(121,122)123)68(100)84-54(35-45-21-27-48(28-22-45)133-138(124,125)126)70(102)90-65(41(3)130-135(115,116)117)75(107)88-57(38-129-134(112,113)114)72(104)82-50(77(109)110)29-30-62(94)95/h6-10,12-14,16-28,40-41,50-58,64-65H,5,11,15,29-39H2,1-4H3,(H2,79,92)(H,80,93)(H,81,99)(H,82,104)(H,83,101)(H,84,100)(H,85,98)(H,86,105)(H,87,106)(H,88,107)(H,89,103)(H,90,102)(H,94,95)(H,96,97)(H,109,110)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)/t40-,41?,50-,51-,52-,53+,54-,55-,56-,57-,58-,64-,65-/m0/s1

InChIKey

NYVJRASFVRUCFV-MLFICSIBSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-3-carboxy-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]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-sulfooxybutanoyl]amino]-3-sulfooxypropanoyl]amino]pentanedioic acid

Related CIDs

• CID 16130425