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    SLV213

    DEVELOPMENTS

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    2D Structure
    Also known as: Gtpl11515, S-001, K11777, Q27451108, N-[(2s)-1-[[(3s)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
    Molecular Formula
    C32H40N4O4S
    Molecular Weight
    576.8  g/mol
    InChI Key
    VZSXPUDQSLKVIR-JDXGNMNLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
    2.1.2 InChI
    InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
    2.1.3 InChI Key
    VZSXPUDQSLKVIR-JDXGNMNLSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)CCS(=O)(=O)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)CCS(=O)(=O)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-methyl-n-((s)-1-oxo-3-phenyl-1-(((s)-1-phenyl-5- (phenylsulfonyl)pentan-3-yl)amino)propan-2-yl)piperazine-1-carboxamide

    2. 4-methylpiperazine-1-carboxylic Acid(1-((3-benzenesufonyl-1-phenethylallyl)carbamoyl)-2-phenylethyl)amide

    3. Apc 3316

    4. Apc-3316

    5. Apc3316

    6. Cra 3316

    7. Cra-3316

    8. Cra3316

    9. K-1177

    10. K-11777

    11. K-777 Cpd

    12. K1177

    13. K11777

    14. K777 Cpd

    15. N-pip-f-hf-vs Phenyl

    16. N-pip-phenylalanine-homophenylalanine-vinyl Sulfone Phenyl

    17. Slv-213

    18. Slv213

    2.2.2 Depositor-Supplied Synonyms

    1. Gtpl11515

    2. S-001

    3. K11777

    4. Q27451108

    5. N-[(2s)-1-[[(3s)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

    2.3 Create Date
    2011-06-16
    3 Chemical and Physical Properties
    Molecular Weight 576.8 g/mol
    Molecular Formula C32H40N4O4S
    XLogP34.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count12
    Exact Mass576.27702694 g/mol
    Monoisotopic Mass576.27702694 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity897
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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