2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazo

Systemtic Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazo Openeye Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl CAS Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-o IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]ami Traditional Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pr Formula: C94H167N21O22S MolecularWeight: 1975.52428

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N

Isomeric SMILES

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N

InChI

InChI=1S/C94H167N21O22S/c1-47(2)33-62(101-77(119)60(96)29-32-138-23)80(122)100-61(27-24-25-30-95)78(120)102-63(34-48(3)4)81(123)103-64(35-49(5)6)82(124)104-65(36-50(7)8)83(125)106-69(40-54(15)16)87(129)114-76(58(22)118)92(134)110-71(41-55(17)18)93(135)115-31-26-28-74(115)90(132)108-67(38-52(11)12)84(126)105-66(37-51(9)10)85(127)111-73(45-117)89(131)112-72(44-116)88(130)107-68(39-53(13)14)86(128)113-75(56(19)20)91(133)109-70(42-59-43-97-46-98-59)79(121)99-57(21)94(136)137/h43,46-58,60-76,116-118H,24-42,44-45,95-96H2,1-23H3,(H,97,98)(H,99,121)(H,100,122)(H,101,119)(H,102,120)(H,103,123)(H,104,124)(H,105,126)(H,106,125)(H,107,130)(H,108,132)(H,109,133)(H,110,134)(H,111,127)(H,112,131)(H,113,128)(H,114,129)(H,136,137)