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    Nerofe

    DEVELOPMENTS

    ANALYTICAL

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    2D Structure
    Also known as: Nerofe, Chembl4297308
    Molecular Formula
    C96H129N21O20
    Molecular Weight
    1897.2  g/mol
    InChI Key
    FNQVICDIQNFNHD-NBFSZNPRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C96H129N21O20/c1-52(2)41-71(85(126)110-74(46-59-49-103-66-31-17-14-28-62(59)66)88(129)106-69(36-37-79(121)122)84(125)105-68(34-21-39-101-96(99)100)83(124)107-70(95(136)137)33-19-20-38-97)111-92(133)81(55(6)120)116-90(131)77(51-118)114-91(132)78-35-22-40-117(78)94(135)76(42-53(3)4)113-87(128)72(43-56-23-9-7-10-24-56)109-86(127)73(44-57-25-11-8-12-26-57)112-93(134)80(54(5)119)115-89(130)75(47-60-50-104-67-32-18-15-29-63(60)67)108-82(123)64(98)45-58-48-102-65-30-16-13-27-61(58)65/h7-18,23-32,48-50,52-55,64,68-78,80-81,102-104,118-120H,19-22,33-47,51,97-98H2,1-6H3,(H,105,125)(H,106,129)(H,107,124)(H,108,123)(H,109,127)(H,110,126)(H,111,133)(H,112,134)(H,113,128)(H,114,132)(H,115,130)(H,116,131)(H,121,122)(H,136,137)(H4,99,100,101)/t54?,55?,64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m1/s1
    2.1.3 InChI Key
    FNQVICDIQNFNHD-NBFSZNPRSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CNC9=CC=CC=C98)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](CO)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Nerofe

    2. Tcapf, Human

    3. Tumor-cells Apoptosis Factor, Human

    2.2.2 Depositor-Supplied Synonyms

    1. Nerofe

    2. Chembl4297308

    2.3 Create Date
    2017-04-16
    3 Chemical and Physical Properties
    Molecular Weight 1897.2 g/mol
    Molecular Formula C96H129N21O20
    XLogP3-1.2
    Hydrogen Bond Donor Count25
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count55
    Exact Mass1896.97563042 g/mol
    Monoisotopic Mass1895.97227559 g/mol
    Topological Polar Surface Area666 Ų
    Heavy Atom Count137
    Formal Charge0
    Complexity4010
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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