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    CAS 1378391-45-7

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1378391-45-7, Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 inverted exclamation marka,3 inverted exclamation marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Schembl8752756, Amy4216, Mfcd29037364
    Molecular Formula
    C44H53N7O7
    Molecular Weight
    791.9  g/mol
    InChI Key
    DMFDIPBYFDWGGH-FABOOFKTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1
    2.1.3 InChI Key
    DMFDIPBYFDWGGH-FABOOFKTSA-N
    2.1.4 Canonical SMILES
    CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)OC(C)(C)C)COC
    2.1.5 Isomeric SMILES
    C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)OC(C)(C)C)COC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1378391-45-7

    2. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 Inverted Exclamation Marka,3 Inverted Exclamation Marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    3. Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    4. Schembl8752756

    5. Amy4216

    6. Mfcd29037364

    7. Zinc203685546

    8. Ac-29305

    9. I11814

    10. (2s,4s)-2-[5-[1,11-dihydro-2-[(2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylic Acid 1,1-dimethylethyl Ester

    11. (2s,4s)-t-butyl 2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

    12. (2s,4s)-tert-butyl2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

    13. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    14. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5 S)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    15. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho [1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    16. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    17. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4\',3\':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 791.9 g/mol
    Molecular Formula C44H53N7O7
    XLogP36.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass791.40064706 g/mol
    Monoisotopic Mass791.40064706 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count58
    Formal Charge0
    Complexity1480
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1