(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-4-amino-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-amino-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

Structural Information

Molecular Formula

C₉₃H₁₂₉N₁₉O₄₃S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C93H129N19O43S3/c1-8-44(5)74(89(138)104-62(38-69(96)119)82(131)100-59(35-49-16-24-53(25-17-49)154-157(147,148)149)80(129)101-61(33-47-12-20-51(117)21-13-47)83(132)111-76(46(7)116)91(140)106-64(40-113)85(134)98-57(93(142)143)29-31-70(120)121)109-84(133)63(39-72(124)125)102-81(130)60(36-50-18-26-54(27-19-50)155-158(150,151)152)103-90(139)75(45(6)9-2)110-87(136)67-11-10-32-112(67)92(141)66(42-115)107-86(135)65(41-114)105-88(137)73(43(3)4)108-78(127)56(28-30-68(95)118)97-79(128)58(99-77(126)55(94)37-71(122)123)34-48-14-22-52(23-15-48)153-156(144,145)146/h12-27,43-46,55-67,73-76,113-117H,8-11,28-42,94H2,1-7H3,(H2,95,118)(H2,96,119)(H,97,128)(H,98,134)(H,99,126)(H,100,131)(H,101,129)(H,102,130)(H,103,139)(H,104,138)(H,105,137)(H,106,140)(H,107,135)(H,108,127)(H,109,133)(H,110,136)(H,111,132)(H,120,121)(H,122,123)(H,124,125)(H,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)/t44-,45-,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-,76-/m0/s1

InChIKey

JXWXAPJDZCLKIB-RFJVLZFKSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

Related CIDs

• CID 16130466