68357515 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 8 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 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 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 20 20 20 21 22 22 23 23 23 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 33 33 34 34 35 36 11 17 16 24 27 24 31 12 14 16 13 23 24 21 31 59 35 36 11 12 15 37 13 38 39 40 41 42 19 20 43 44 45 46 18 18 21 22 47 48 49 50 51 52 25 26 53 54 55 56 26 57 58 28 29 30 60 61 62 63 64 65 66 67 68 32 33 34 35 69 36 70 71 72 1 1 2 1 1 2 2 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 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 10 11 12 15 37 1 1 11 1 13 10 38 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 5.5208 2.2904 8.9035 8.9035 5.0327 3.673 7.4035 5.677 8.6037 5.5208 5.9035 4.5969 6.9035 2.9659 6.2279 3.2904 4.5969 3.673 3.2247 2 4.7488 2.837 6.9035 8.4035 3.9273 2.965 9.9035 10.9035 9.9035 9.9035 5.819 6.7472 7.5335 6.8892 8.4618 7.8175 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 3.5648 6.6663 6.6663 5.7895 3.8236 3.3852 2.6259 1.8395 1.4011 2.1605 2.267 7.4404 6.5935 6.3665 4.0106 2.4716 6.1645 10.9035 11.5235 10.9035 10.5235 9.9035 9.2835 9.2835 9.9035 10.5235 7.4455 6.4018 8.9492 7.9055 0.4265 1.3503 3.0824 1.3503 -2.9665 2.2742 2.2164 -1.3587 -3.4645 2.2742 1.3503 2.6569 1.3503 2.9813 2.9813 1.3503 0.0438 0.4265 3.9472 2.7225 -0.9867 -0.1948 3.0824 2.2164 -1.6272 -1.2286 3.0824 3.0824 4.0824 2.0824 -2.3486 -2.7205 -2.1026 -3.7104 -2.4746 -4.0824 2.8823 0.8348 3.1488 3.1488 0.7398 1.1383 3.1418 2.5429 3.4197 3.4197 3.7868 4.5461 4.1077 3.3214 2.562 2.1236 0.049 3.3924 3.6193 2.7724 -2.2416 -1.6041 -0.9756 2.4624 3.0824 3.7024 4.0824 4.7024 4.0824 2.0824 1.4624 2.0824 -1.4889 -4.0935 -2.0915 -4.6961 8 8 5 6 8 8 8 8 8 8 8 8 8 8 9 9 10 11 17 17 18 21 22 25 32 32 33 34 35 36 15 13 18 21 22 25 26 26 33 34 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C400000000016000001C000001E00100000000D7CE19A063ECE93C81400A80235775C0082882035222008D8213D6CD80E2676C4B59B8F3968E6F611D8E9879CC8208E00000040000810000000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[[(2R,3R)-5-isopropyl-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-10-[[oxo(pyridin-4-yl)methyl]amino]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-methyl-<I>N</I>-[[(2<I>R</I>,3<I>R</I>)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridine-4-carbonylamino)-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-methyl-N-[[(2R,3R)-3-methyl-6-oxidanylidene-5-propan-2-yl-10-(pyridin-4-ylcarbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3R)-10-isonicotinamido-5-isopropyl-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N4O5/c1-17(2)31-15-18(3)22(16-30(7)26(34)36-27(4,5)6)35-23-20(25(31)33)9-8-10-21(23)29-24(32)19-11-13-28-14-12-19/h8-14,17-18,22H,15-16H2,1-7H3,(H,29,32)/t18-,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDHWEOLOVLYLEC-GCJKJVERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.26857026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)OC(C)(C)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)OC(C)(C)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.26857026 36 2 2 0 0 0 0 0 1 -1