44202341 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 8 8 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 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 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 13 14 14 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 26 26 27 27 27 28 28 28 29 29 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 14 23 15 21 26 70 38 75 38 16 18 21 15 24 54 17 28 31 11 12 15 39 12 40 41 42 43 14 16 19 44 17 45 46 47 48 49 26 27 50 51 52 53 22 23 25 22 55 56 29 25 30 57 58 59 60 61 62 32 63 64 30 65 66 67 68 69 33 34 35 71 36 72 37 73 37 74 38 1 1 2 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 14 19 16 44 2 1 14 1 17 13 45 2 1 18 7 27 26 50 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 9.2915 8.608 13.1557 13.7293 2.5369 3.403 11.9972 10.3125 7.7331 9.7264 9.388 10.3722 10.2312 9.4651 9.549 11.2312 8.5991 12.8633 9.8892 10.7312 12.1709 11.6709 9.7915 10.1351 10.9279 12.8633 13.7293 6.8671 8.9833 9.1563 7.7331 6.001 5.135 6.001 4.269 5.135 4.269 3.403 9.1086 8.777 9.3904 10.5865 10.9079 9.6323 8.9032 11.7492 11.0534 8.9976 8.2006 12.8633 10.4718 9.6771 9.3066 10.896 11.7069 12.2742 11.5129 12.6512 12.2527 13.4193 14.2662 14.0393 7.2656 6.4685 8.4032 8.6798 7.1131 7.7331 8.3531 13.7293 5.135 6.538 3.732 5.135 2 1.4284 -2.7697 1.2548 4.4132 1.4132 -0.0868 2.4132 -2.4623 2.4132 -4.0922 -5.0332 -4.8558 3.056 2.4132 -3.1081 3.056 2.9132 2.9132 3.9957 0.2204 1.4284 0.5624 0.5624 -1.4782 -0.8025 3.9132 2.4132 2.9132 -0.0948 -1.122 1.4132 2.4132 2.9132 1.4132 2.4132 0.9132 1.4132 0.9132 -4.0406 -4.9279 -5.6532 -5.4376 -4.5437 3.2165 2.1512 3.3967 3.65 3.3882 3.3882 2.2932 4.2078 4.5783 3.7836 -2.6721 -0.0566 0.4194 -1.0078 4.4958 3.8056 1.8763 2.1032 2.9502 3.3882 3.3882 0.124 -1.5186 1.4132 0.7932 1.4132 5.0332 3.5332 1.1032 2.7232 0.2932 1.1032 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 13 14 18 20 20 23 24 24 29 32 32 33 34 35 36 19 17 27 23 25 29 25 30 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000001800000000000000306000000000000058014000001E00100800000D3CE1980632CE83C00600880225D258008208002522000888010E6CC80E3632C4B59B877928E6D611D8F987BAC9B09E40400040000800008080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methyl-amino]methyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2R,3S)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2<I>R</I>,3<I>S</I>)-9-(cyclopropanecarbonylamino)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2R,3S)-9-(cyclopropylcarbonylamino)-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methyl-amino]methyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methyl-amino]methyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H37N3O6/c1-18-14-32(19(2)17-33)27(34)13-23-12-24(30-28(35)21-8-9-21)10-11-25(23)38-26(18)16-31(3)15-20-4-6-22(7-5-20)29(36)37/h4-7,10-12,18-19,21,26,33H,8-9,13-17H2,1-3H3,(H,30,35)(H,36,37)/t18-,19-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHIGXZRNAAHAOD-DGUDUIIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.26823591 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H37N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)OC1CN(C)CC4=CC=C(C=C4)C(=O)O)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.26823591 38 3 3 0 0 0 0 0 1 -1