133658-45-4

Structural Information

Molecular Formula

C₉₀H₁₁₁N₂₁O₂₄

SMILES

CCC(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(=O)NCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CC4=NC=CN4)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=CC=C6)C(=O)O)CC(=O)N)CC7=CNC8=CC=CC=C87

InChI

InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)99-46-75(120)101-61(36-54-41-94-57-25-17-16-24-56(54)57)80(124)97-43-72(117)102-62(37-68(91)114)83(127)106-64(39-70(115)95-42-71(116)100-59(86(130)110-77)33-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-58(32-50-18-10-7-11-19-50)79(123)96-44-73(118)103-63(38-69-92-30-31-93-69)84(128)105-60(34-53-26-28-55(113)29-27-53)82(126)109-67(47-112)81(125)98-45-74(119)104-65(40-76(121)122)85(129)108-66(90(134)135)35-52-22-14-9-15-23-52/h7-31,41,48-49,58-67,77-78,94,112-113H,5-6,32-40,42-47H2,1-4H3,(H2,91,114)(H,92,93)(H,95,115)(H,96,123)(H,97,124)(H,98,125)(H,99,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,128)(H,106,127)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)

InChIKey

HRBHNVYMFUKZPZ-UHFFFAOYSA-N

Compound name

3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[20-(2-amino-2-oxoethyl)-5-benzyl-8-butan-2-yl-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

Related CIDs

• CID 16132187