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1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 16 17 19 18 49 2 1 17 3 4 16 50 1 1 18 5 20 16 51 2 1 22 13 26 24 58 2 1 24 6 22 25 59 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 11.3769 2 6.6808 4.875 6.1808 8.7788 7.9128 10.8769 11.8769 14.9212 14.9212 4.4487 7.0468 10.5109 3.4782 5.3717 5.6808 6.1808 4.3777 6.9898 4.0713 7.9128 7.0468 8.7788 9.6448 7.9128 10.5109 11.3769 7.0468 12.2429 11.3769 12.2429 7.0468 6.1808 13.109 12.2429 6.1808 5.3147 13.975 5.3147 13.109 13.975 15.5048 4.4487 3.5827 2.6691 2.5 2.0933 5.108 5.9424 6.7332 3.771 4.4412 7.2998 7.5562 3.7611 3.5048 7.9128 9.3158 6.5098 9.2463 10.0434 8.1249 8.5234 10.2988 9.9003 10.84 9.3158 11.9969 11.3769 10.7569 11.9329 12.7799 12.5529 7.5837 6.1808 13.109 11.706 6.1808 4.7778 13.109 15.9657 15.9657 4.6608 5.0593 2.5402 1.5269 1.8411 2.6597 0.7475 -4.089 5.2863 5.8685 2.7475 2.2475 2.7475 -0.1186 1.6135 0.5522 -1.0573 -2.2525 1.2475 1.2475 -4.7471 4.3352 5.2863 3.7475 4.3378 4.3352 5.2835 0.7475 2.2475 1.2475 0.7475 -0.2525 2.2475 2.7475 -0.7525 0.2475 3.7475 2.2475 -1.7525 -0.2525 0.7475 -0.7525 -2.2525 -0.7525 0.2475 -1.7525 -1.2525 -0.7525 -0.2525 -3.2525 -3.7525 -3.3458 -4.955 -5.8685 3.5272 6.095 3.466 4.2098 3.7211 3.7983 4.5874 5.8204 5.0315 1.3675 1.5575 0.9375 0.2725 0.2725 -0.8351 -0.1449 2.8301 2.1398 3.0575 2.5575 3.7475 4.3675 3.7475 1.7105 1.9375 2.7844 -2.0625 0.3675 1.3675 -1.0625 -2.8725 -0.4425 -1.8725 -0.6673 0.1622 -3.8352 -3.1449 -2.7394 -5.6163 -6.4349 -6.1207 8 8 8 8 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 15 15 16 17 18 22 24 29 29 30 30 33 34 35 36 37 38 39 41 45 46 47 45 47 49 50 5 13 6 33 34 35 36 37 38 39 41 40 40 42 42 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C0060000000000000000000000000016244890030600000000012004801D000001E04104800000D3CF5DE07B28F92C8160AAC0324625C7442F8B0612A3808889C1EA8891F3622A4F11BAF7822A5D611BEA807D0E0A80E20800004000040004100000800008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[1,3-benzodioxol-5-ylsulfonyl(isobutyl)amino]-2-hydroxy-1-[[4-[(2-methylthiazol-4-yl)methoxy]phenyl]methyl]propyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-4-thiazolyl)methoxy]phenyl]butan-2-yl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>a</I><I>S</I>,4<I>R</I>,6<I>a</I><I>R</I>)-2,3,3<I>a</I>,4,5,6<I>a</I>-hexahydrofuro[2,3-b]furan-4-yl] <I>N</I>-[(2<I>S</I>,3<I>R</I>)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-oxidanyl-butan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S,2R)-3-[1,3-benzodioxol-5-ylsulfonyl(isobutyl)amino]-2-hydroxy-1-[4-[(2-methylthiazol-4-yl)methoxy]benzyl]propyl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JORVRJNILJXMMG-OLNQLETPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 703.22333686 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H41N3O10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 703.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)COC2=CC=C(C=C2)CC(C(CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)NC(=O)OC5COC6C5CCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)COC2=CC=C(C=C2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 703.22333686 48 5 5 0 0 0 0 0 1 -1