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  • [Synonyms]
    Antipain
    Anti-pain
    CCRIS 3605
    Phe-CO-Arg-Val-L-Arg-H
    EINECS 253-631-0
    AIDS006469
    AIDS-006469
    LS-161277
    L-Valinamide, N(sup 2)-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-
    37691-11-5

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight604.70166 [g/mol]
    Molecular FormulaC27H44N10O6
    XLogP-2.6
    H-Bond Donor9
    H-Bond Acceptor12
    Rotatable Bond Count19
    Tautomer Count96
    Exact Mass604.344529
    MonoIsotopic Mass604.344529
    Topological Polar Surface Area283
    Heavy Atom Count43
    Formal Charge0
    Complexity975
    Isotope Atom Count0
    Defined Atom StereoCenter Count4
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-
    (diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-
    yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
    Canonical SMILES: CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C
    (=O)O
    Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N
    [C@@H](CC1=CC=CC=C1)C(=O)O
    InChI: InChI=1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-
    22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/
    h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,
    28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1/f/h34-37,41H,
    28-31H2



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