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    Nelatimotide

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    2D Structure
    Also known as: Q27895884
    Molecular Formula
    C106H153N27O28S4
    Molecular Weight
    2381.8  g/mol
    InChI Key
    CTSKMDHGVDBLCZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-[[1-[2-[[4-amino-2-[[1-[2-[[2-[[2-[[2-amino-3-[[2-amino-3-[[1-[[1-[[1-[[4-amino-1-[[5-amino-1-[[1-[[4-amino-1-[(1-carboxy-3-methylbutyl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C106H153N27O28S4/c1-53(2)41-78(104(158)159)129-94(148)71(43-58-24-28-61(135)29-25-58)125-99(153)80-22-15-37-132(80)102(156)55(5)117-93(147)74(47-83(110)138)126-100(154)81-23-16-38-133(81)103(157)77(45-57-17-10-9-11-18-57)128-92(146)70(35-40-163-8)120-89(143)67(21-14-36-115-106(113)114)118-87(141)64(107)51-164-165-52-65(108)88(142)122-72(44-59-26-30-62(136)31-27-59)98(152)131-86(56(6)134)101(155)127-73(46-60-50-116-66-20-13-12-19-63(60)66)95(149)124-75(48-84(111)139)96(150)119-68(32-33-82(109)137)90(144)121-69(34-39-162-7)91(145)123-76(49-85(112)140)97(151)130-79(105(160)161)42-54(3)4/h9-13,17-20,24-31,50,53-56,64-65,67-81,86,116,134-136H,14-16,21-23,32-49,51-52,107-108H2,1-8H3,(H2,109,137)(H2,110,138)(H2,111,139)(H2,112,140)(H,117,147)(H,118,141)(H,119,150)(H,120,143)(H,121,144)(H,122,142)(H,123,145)(H,124,149)(H,125,153)(H,126,154)(H,127,155)(H,128,146)(H,129,148)(H,130,151)(H,131,152)(H,158,159)(H,160,161)(H4,113,114,115)
    2.1.3 InChI Key
    CTSKMDHGVDBLCZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CSSCC(C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C(C)O)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)N)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Q27895884

    2.3 Create Date
    2019-09-23
    3 Chemical and Physical Properties
    Molecular Weight 2381.8 g/mol
    Molecular Formula C106H153N27O28S4
    XLogP3-7.4
    Hydrogen Bond Donor Count30
    Hydrogen Bond Acceptor Count35
    Rotatable Bond Count72
    Exact Mass2381.0294769 g/mol
    Monoisotopic Mass2380.0261220 g/mol
    Topological Polar Surface Area1020 Ų
    Heavy Atom Count165
    Formal Charge0
    Complexity5140
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count20
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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