441243 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 90 91 92 93 94 95 96 97 98 99 8 8 8 8 8 7 7 7 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 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 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 35 36 36 37 37 38 40 41 42 42 43 43 44 44 45 46 46 47 47 48 48 49 22 23 72 31 39 40 15 18 21 22 25 69 24 31 73 32 40 90 39 92 93 41 43 13 14 16 50 15 17 51 18 52 53 54 55 19 56 57 20 58 59 22 60 20 61 62 63 64 23 65 66 24 67 26 68 27 28 29 30 70 71 74 75 76 77 78 79 80 81 82 33 34 32 35 83 36 84 37 85 39 86 87 38 88 38 89 91 41 42 44 94 45 46 45 95 47 48 96 49 97 49 98 99 2 1 1 2 2 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 12 13 16 14 50 2 1 13 12 15 17 51 1 1 18 6 14 22 60 1 1 23 2 24 21 67 2 1 24 8 26 23 68 2 1 32 9 35 31 83 2 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 90 91 92 93 94 95 96 97 98 99 8.9962 7.2641 7.2641 8.1301 6.3981 7.2641 8.1301 8.9962 7.2641 9.8622 4.666 5.5321 5.5321 6.3981 6.3981 4.6381 4.6381 7.2641 3.732 3.732 8.1301 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 8.4962 9.4962 10.7282 8.1301 8.1301 11.5942 10.7282 8.9962 12.4603 11.5942 12.4603 8.9962 6.3981 5.5321 5.5321 3.8 4.666 3.8 2.9061 2.9061 2 2 5.5386 5.5386 6.7966 5.9996 5.9996 6.7966 5.0427 4.2445 4.2445 5.0427 7.801 3.523 3.1212 3.1212 3.523 8.7407 8.3422 7.5932 9.5331 7.5932 10.2607 9.4637 6.7272 9.5331 10.1722 10.3991 9.5522 9.0331 8.1862 7.9592 8.9592 9.8062 10.0331 7.5932 11.5942 10.1913 9.6067 9.2082 12.9972 11.5942 7.2641 12.9972 9.8622 10.3991 6.069 4.666 2.9132 2.9132 1.4643 1.4643 2.627 -0.373 -1.373 -4.873 -1.873 1.627 4.127 -1.373 -3.373 -4.873 -2.873 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 -0.373 -1.873 -2.873 0.127 -1.373 -3.373 -0.373 -1.873 -1.373 -4.373 -2.873 -3.373 -4.373 -3.373 -4.873 -4.373 -2.8384 -4.9077 -3.3522 -4.3938 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 0.437 -0.683 4.437 0.6019 0.6019 -0.063 -1.683 4.59 5.437 5.6639 5.803 6.03 5.183 3.451 3.224 4.071 -2.563 0.747 -1.683 -3.4807 -2.7904 -0.063 -2.493 -3.993 -1.683 -5.493 -4.563 -4.683 -5.493 -2.2184 -5.5276 -3.0401 -4.7059 8 8 6 6 5 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 18 23 24 30 30 32 33 34 36 37 41 42 43 43 44 45 46 47 48 41 43 50 51 22 2 8 33 34 9 36 37 38 38 42 44 45 46 45 47 48 49 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000003C78C1020000000000B1F400001E00100800000DBCE19E0632C0F3C81200A803257254008280202702200898A1B864D80A70FAC0D5B1946108649600D8C9879DC8A08E80000000000200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>,3<I>R</I>)-4-[(3<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-3-(<I>tert</I>-butylcarbamoyl)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinaldoylamino)succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWAXKHKRTORLEM-UGJKXSETSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.38426872 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H50N6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.38426872 49 6 6 0 0 0 0 0 1 24