4-[[1-[[15-(3-aminopropyl)-9-benzyl-12-butan-2-yl-3-(carboxymethyl)-6-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-[[4-methyl-2-[[2-(3-methylpentan-2-yl)4,5-dihydro-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]butanoic acid

Molecular Formula: C63H98N14O14S


InChI: InChI=1/C63H98N14O14S/c1-10-35(6)38(9)63-75-48(32-92-63)60(89)71-44(27-34(4)5)57(86)69-43(23-24-49(78)79)56(85)77-51(36(7)11-2)61(90)70-41-21-16-17-26-66-53(82)47(30-50(80)81)73-59(88)46(29-40-31-65-33-67-40)72-58(87)45(28-39-19-14-13-15-20-39)74-62(91)52(37(8)12-3)76-55(84)42(22-18-25-64)68-54(41)83/h13-15,19-20,31,33-38,41-48,51-52H,10-12,16-18,21-30,32,64H2,1-9H3,(H,65,67)(H,66,82)(H,68,83)(H,69,86)(H,70,90)(H,71,89)(H,72,87)(H,73,88)(H,74,91)(H,76,84)(H,77,85)(H,78,79)(H,80,81)/f/h66-74,76-78,80H

InChIKey: InChIKey=UMERHSCYDIHODR-GDLFWJADCY
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C)C(C)CC)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

Names:
    4-[[1-[[15-(3-aminopropyl)-9-benzyl-12-butan-2-yl-3-(carboxymethyl)-6-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclodocos-18-yl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-[[4-methyl-2-[[2-(3-methylpentan-2-yl)4,5-dihydro-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]butanoic acid

Registries:
    PubChem CID 4474579
    PubChem ID 6595232