10578931 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 35 36 36 37 37 38 38 39 40 23 29 19 20 61 27 34 85 12 15 18 19 22 59 21 27 64 10 11 13 41 12 14 42 15 43 44 45 46 16 47 48 17 49 50 19 51 17 52 53 54 55 20 56 57 21 58 23 60 24 25 26 62 63 65 66 67 68 69 70 71 72 73 28 30 31 32 33 34 35 36 74 37 75 38 76 39 77 78 79 39 80 40 81 40 82 83 84 1 1 2 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 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 9 10 13 11 41 2 1 10 9 12 14 42 1 1 15 6 11 19 51 1 1 20 3 21 18 58 2 1 21 8 20 23 60 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 8.9962 7.2641 5.5321 8.9962 6.3981 5.5321 6.3981 7.2641 3.8 3.8 4.666 4.666 2.9061 2.9061 5.5321 2 2 6.3981 6.3981 6.3981 7.2641 7.2641 8.1301 8.1301 6.7641 7.7641 8.1301 8.1301 9.8622 7.2641 8.9962 9.8622 10.7282 7.2641 6.3981 8.9962 10.7282 11.5942 8.1301 11.5942 3.8066 3.8066 5.0646 4.2675 4.2675 5.0646 3.3107 2.5124 2.5124 3.3107 6.069 1.7909 1.3891 1.3891 1.7909 7.0087 6.6101 6.3981 5.8612 7.801 5.5321 8.5287 7.7316 6.7272 8.4401 8.6671 7.8201 7.301 6.4541 6.2272 7.2272 8.0741 8.301 9.5331 9.3252 10.7282 6.7081 5.8612 6.0881 9.5331 10.7282 12.1312 8.1301 12.1312 6.3981 -0.373 2.627 -0.373 -1.373 -4.873 1.627 4.127 -1.373 2.627 1.627 3.127 1.127 3.1616 1.0923 2.627 2.6478 1.6062 1.127 3.127 0.127 -0.373 4.627 0.127 5.127 5.493 3.761 -1.873 -2.873 0.127 -3.373 -3.373 1.127 -0.373 -4.373 -2.873 -4.373 1.627 0.127 -4.873 1.127 3.477 0.777 3.6019 3.6019 0.652 0.652 3.6314 3.6407 0.6133 0.6225 2.317 3.2315 2.5417 1.7123 1.0225 1.0193 1.7096 -0.493 4.437 -0.683 -0.993 0.6019 0.6019 -1.683 4.59 5.437 5.6639 5.803 6.03 5.183 3.451 3.224 4.071 -3.063 1.437 -0.993 -2.3361 -2.563 -3.41 -4.683 2.247 -0.183 -5.493 1.437 -5.493 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 9 10 15 20 21 28 28 29 29 30 31 32 33 34 36 37 38 41 42 19 3 8 30 31 32 33 34 36 37 38 39 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38004000000000000000000000000000000000003C60C1000000000000B14000001E04100800000DBCE5D806B20783C002088802215210008200002428100888998E0CC80A7632A2D53394710864D611B89987BAC8B08E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-<I>N</I>-<I>tert</I>-butyl-2-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-isoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QAGYKUNXZHXKMR-DPOQDUSSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.31307810 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H45N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC=C1O)C(=O)N[C@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.31307810 40 5 5 0 0 0 0 0 1 -1