Stp2-e1p47

Structural Information

Molecular Formula

C₁₂₂H₁₆₅N₂₅O₂₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N

InChI

InChI=1S/C122H165N25O23/c1-13-70(11)103(145-105(153)82(123)58-75-62-128-83-38-24-21-35-79(75)83)119(167)142-90(54-67(5)6)109(157)134-88-48-49-98(149)126-50-28-27-41-87(133-115(163)95(60-77-64-130-85-40-26-23-37-81(77)85)138-110(158)89(53-66(3)4)135-111(159)92(136-107(88)155)57-74-44-46-78(148)47-45-74)108(156)144-102(69(9)10)120(168)147-52-30-43-97(147)117(165)141-93(56-73-33-19-16-20-34-73)113(161)140-96(61-100(151)152)116(164)137-91(55-72-31-17-15-18-32-72)112(160)139-94(59-76-63-129-84-39-25-22-36-80(76)84)114(162)132-86(42-29-51-127-122(124)125)106(154)131-65-99(150)143-101(68(7)8)118(166)146-104(121(169)170)71(12)14-2/h15-26,31-40,44-47,62-64,66-71,82,86-97,101-104,128-130,148H,13-14,27-30,41-43,48-61,65,123H2,1-12H3,(H,126,149)(H,131,154)(H,132,162)(H,133,163)(H,134,157)(H,135,159)(H,136,155)(H,137,164)(H,138,158)(H,139,160)(H,140,161)(H,141,165)(H,142,167)(H,143,150)(H,144,156)(H,145,153)(H,146,166)(H,151,152)(H,169,170)(H4,124,125,127)/t70-,71-,82-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-,103-,104-/m0/s1

InChIKey

YMKSKXRUWQREJJ-ZZUDEYCNSA-N

Compound name

(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

Related CIDs

• CID 176457219