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  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight1519.74236 [g/mol]
    Molecular FormulaC60H94N16O22S4
    XLogP-7.3
    H-Bond Donor21
    H-Bond Acceptor23
    Rotatable Bond Count44
    Tautomer Count1001
    Exact Mass1518.561142
    MonoIsotopic Mass1518.561142
    Topological Polar Surface Area598
    Heavy Atom Count102
    Formal Charge0
    Complexity2970
    Isotope Atom Count0
    Defined Atom StereoCenter Count17
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (4S)-4-[[(2R)-2-[[(2S,
    3R)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]
    butanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[
    (2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,
    3R)-3-hydroxy-1-[[2-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-
    2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]
    amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-
    hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-
    sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-
    oxopentanoic acid
    Canonical SMILES: CCC(C)C(C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC
    (C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC
    (=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C2CCCN2
    Isomeric SMILES: CC[C@@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C
    (C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@
    H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]
    (CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2
    InChI: InChI=1/C60H94N16O22S4/c1-8-25(2)44(74-51(88)34(15-16-43(82)83)68-55(92)
    38(22-100)73-59(96)46(30(7)78)76-53(90)36(19-41(61)80)70-50(87)33-10-9-
    17-62-33)58(95)72-37(21-99)54(91)66-28(5)48(85)69-35(18-31-11-13-32(79)
    14-12-31)52(89)65-26(3)47(84)64-27(4)49(86)71-39(23-101)56(93)75-45(29
    (6)77)57(94)63-20-42(81)67-40(24-102)60(97)98/h11-14,25-30,33-40,44-46,
    62,77-79,99-102H,8-10,15-24H2,1-7H3,(H2,61,80)(H,63,94)(H,64,84)(H,65,
    89)(H,66,91)(H,67,81)(H,68,92)(H,69,85)(H,70,87)(H,71,86)(H,72,95)(H,73,
    96)(H,74,88)(H,75,93)(H,76,90)(H,82,83)(H,97,98)/t25-,26-,27+,28+,29+,
    30+,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-,46-/m0/s1/f/h63-76,82,97H,
    61H2



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