781339 logo
canSAR781339
FEATURES
Loading...
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
avatar
NAMES
    SMILES
    CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C
    InChI
    InChI=1S/C111H175N31O23/c1-66(2)94(141-108(162)95(67(3)4)140-105(159)87(64-143)139-104(158)86(57-72-59-120-65-128-72)137-99(153)78(35-15-21-47-114)131-101(155)83(55-70-41-43-73(144)44-42-70)135-96(150)75(117)32-13-19-45-112)107(161)132-79(36-16-22-48-115)98(152)130-77(34-14-20-46-113)97(151)121-50-24-18-40-89(145)124-60-90(146)125-61-91(147)126-62-92(148)127-63-93(149)129-82(53-68-27-7-5-8-28-68)100(154)133-80(37-17-23-49-116)109(163)142-52-26-39-88(142)106(160)138-84(54-69-29-9-6-10-30-69)102(156)136-85(56-71-58-123-76-33-12-11-31-74(71)76)103(157)134-81(110(164)165)38-25-51-122-111(118)119/h5,7-8,11-12,27-28,31,33,41-44,58-59,65-67,69,75,77-88,94-95,123,143-144H,6,9-10,13-26,29-30,32,34-40,45-57,60-64,112-117H2,1-4H3,(H,120,128)(H,121,151)(H,124,145)(H,125,146)(H,126,147)(H,127,148)(H,129,149)(H,130,152)(H,131,155)(H,132,161)(H,133,154)(H,134,157)(H,135,150)(H,136,156)(H,137,153)(H,138,160)(H,139,158)(H,140,159)(H,141,162)(H,164,165)(H4,118,119,122)/t75-,77-,78-,79-,80-,81+,82-,83-,84+,85-,86-,87-,88?,94-,95-/m0/s1
    MOLECULAR FORMULA
    C111H175N31O23
    CROSS REFERENCES
    781339 logo

    canSAR781339

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 2310.35
    AlogP -4.49
    HBond donors 39
    HBond acceptors 54
    Atoms 340
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR781339.