57399248 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 17 8 8 8 8 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 23 25 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 13 22 30 19 24 11 16 44 13 15 20 18 19 63 24 27 72 11 12 14 40 13 41 17 42 43 45 46 47 19 21 48 22 49 50 51 52 53 23 24 54 55 56 57 58 59 60 61 62 29 64 65 26 27 66 67 28 68 69 70 71 30 31 33 34 32 35 73 36 74 37 75 38 76 36 77 78 39 79 39 80 1 2 1 1 2 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 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 10 11 14 12 40 2 1 11 6 10 13 41 1 1 15 7 19 21 48 1 1 18 8 24 23 54 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 12.3923 4.5981 3.732 8.0622 8.9282 3.732 5.4641 7.1962 7.1962 2.866 3.732 2.866 4.5981 2 6.3301 2.866 2 8.0622 7.1962 5.4641 6.3301 2.866 8.9282 8.0622 6.3301 5.4641 7.1962 4.5981 9.7942 3.732 4.6141 2.822 10.6603 9.7942 3.7161 2.814 11.5263 10.6603 11.5263 2.866 4.4682 3.4766 3.0781 4.269 1.69 1.4631 2.31 5.7932 2.654 2.2554 2.31 1.4631 1.69 8.0622 4.8441 5.4641 6.0841 6.9501 6.3301 5.7101 2.2554 2.654 6.6592 9.3267 8.5297 5.9316 6.7287 5.8626 5.0656 7.4082 7.8067 6.6592 5.1546 2.2887 10.6603 9.2573 3.7185 2.2759 12.0632 10.6603 -0.9654 3.5346 -0.9654 2.5346 -0.9654 1.0346 2.0346 1.0346 -0.9654 2.5346 2.0346 3.5346 2.5346 2.0346 2.5346 0.5346 4.0346 0.5346 2.0346 1.0346 3.5346 -0.4654 1.0346 -0.4654 -2.4654 -1.9654 -1.9654 -2.4654 0.5346 -1.9654 -3.5069 -2.4722 1.0346 -0.4654 -4.0346 -3.5138 0.5346 -0.9654 -0.4654 1.9146 1.6096 3.427 4.1172 0.7246 2.5716 1.7246 1.4977 2.8446 1.1172 0.427 4.5716 4.3446 3.4977 1.1546 1.0346 0.4146 1.0346 3.5346 4.1546 3.5346 -0.3577 -1.048 0.7246 1.5096 1.5096 -2.9403 -2.9403 -1.4904 -1.4904 -2.548 -1.8577 -0.6554 -3.8106 -2.156 1.6546 -0.7754 -4.6546 -3.8217 0.8446 -1.5854 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 15 18 28 28 29 29 30 31 32 33 34 35 37 38 14 41 21 23 30 31 33 34 32 35 36 37 38 36 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 791 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800040000000000000000000000000000000000306000000000000000014000001E02100000000D2EE19826320683C004008802215210000208002025000888818E0A880E663285B33B973820A4D61198A80798D8A28E04000000000800000800000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6S,9R,12R)-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-6-[(1S)-1-methylpropyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>S</I>,9<I>R</I>,12<I>R</I>)-6-[(2<I>S</I>)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6S,9R,12R)-12-(4-chlorobenzyl)-8,9-dimethyl-6-[(1S)-1-methylpropyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H41ClN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,21+,25+,27-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UKTFKKQZZNIQCZ-QIDJRYDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.2816335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H41ClN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=C(C=C3)Cl)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=C(C=C3)Cl)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.2816335 39 4 4 0 0 0 0 0 1 -1