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    A-Endorphin

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    2D Structure
    Also known as: A1015
    Molecular Formula
    C80H124N18O26S
    Molecular Weight
    1786.0  g/mol
    InChI Key
    UKKSSFQFXFCSCN-OZDIUFDPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[6-amino-1-[[1-[[5-amino-1-[[(3R)-1-[(2S)-2-[[1-[[1-[[(2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C80H124N18O26S/c1-40(2)33-53(73(116)95-64(42(5)6)78(121)97-66(44(8)102)80(123)124)91-76(119)58-20-16-31-98(58)79(122)65(43(7)101)96-70(113)50(25-27-59(82)105)88-74(117)56(38-99)92-68(111)49(19-14-15-30-81)87-69(112)51(26-28-62(108)109)89-75(118)57(39-100)93-77(120)63(41(3)4)94-71(114)52(29-32-125-10)90-72(115)55(34-46-17-12-11-13-18-46)86-61(107)37-83-60(106)36-84-67(110)54(85-45(9)103)35-47-21-23-48(104)24-22-47/h11-13,17-18,21-24,40-44,49-58,63-66,99-102,104H,14-16,19-20,25-39,81H2,1-10H3,(H2,82,105)(H,83,106)(H,84,110)(H,85,103)(H,86,107)(H,87,112)(H,88,117)(H,89,118)(H,90,115)(H,91,119)(H,92,111)(H,93,120)(H,94,114)(H,95,116)(H,96,113)(H,97,121)(H,108,109)(H,123,124)/t43-,44-,49?,50?,51?,52?,53?,54+,55?,56?,57+,58+,63?,64?,65?,66?/m1/s1
    2.1.3 InChI Key
    UKKSSFQFXFCSCN-OZDIUFDPSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C
    2.1.5 Isomeric SMILES
    C[C@H](C(C(=O)N1CCC[C@H]1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC([C@@H](C)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CO)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. A1015

    2.3 Create Date
    2013-07-05
    3 Chemical and Physical Properties
    Molecular Weight 1786.0 g/mol
    Molecular Formula C80H124N18O26S
    XLogP3-5.6
    Hydrogen Bond Donor Count24
    Hydrogen Bond Acceptor Count28
    Rotatable Bond Count56
    Exact Mass1784.86548731 g/mol
    Monoisotopic Mass1784.86548731 g/mol
    Topological Polar Surface Area727 Ų
    Heavy Atom Count125
    Formal Charge0
    Complexity3640
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count11
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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