60157035 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 8 8 8 8 8 8 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 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 28 28 28 29 29 30 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 10 17 19 28 19 20 27 32 26 15 20 23 26 30 64 10 12 13 39 11 40 14 15 19 13 41 42 43 44 16 45 46 18 20 22 47 18 21 48 49 24 25 50 26 51 52 27 53 54 55 56 57 58 59 60 29 61 62 63 31 65 33 66 67 32 68 69 34 35 36 70 37 71 38 72 38 73 74 1 1 1 1 2 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 2 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 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 11 9 40 2 1 11 10 14 15 19 1 1 16 14 20 22 47 1 1 17 1 21 18 48 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 11.5942 8.9282 10.1362 7.1962 7.9576 6.3301 8.9282 5.4641 11.3221 10.6882 9.7942 11.4844 12.2577 8.9282 9.7942 8.0622 11.5942 10.6882 9.7942 8.0622 12.4583 7.1962 8.9282 13.3263 12.4545 6.3301 8.0622 8.9282 7.1486 4.5981 6.4795 6.9795 3.732 3.732 2.866 2.866 2 2 11.6836 11.5238 10.8993 11.7881 12.728 12.5739 8.5297 9.3267 8.0622 12.1318 10.681 12.4607 6.7976 7.5947 9.5388 9.1403 13.0183 13.8644 13.6342 13.0745 12.4521 11.8345 8.3082 8.9282 9.5482 5.4641 7.0197 4.9966 4.1996 5.8629 6.7273 4.269 2.866 2.866 1.4631 1.4631 -0.872 -2.3512 -2.7909 0.6488 3.1433 0.1488 0.6488 -1.3512 -2.1592 -1.3859 -0.8512 -3.146 -2.5122 -1.3512 0.1488 -0.8512 0.1696 0.6834 -1.8512 0.1488 0.6729 -1.3512 1.6488 0.1763 1.6729 -0.8512 2.1488 -3.3512 1.742 -0.8512 2.4852 3.3512 -1.3512 -2.3512 -0.8512 -2.8512 -1.3512 -2.3512 -1.6555 -1.5415 -3.3513 -3.6865 -2.9162 -1.9789 -1.8262 -1.8262 -1.4712 -0.1394 1.3034 0.0529 -1.8262 -1.8262 1.5411 2.2314 -0.3619 -0.1317 0.7144 1.6753 2.2929 1.6705 -3.3512 -3.9712 -3.3512 -1.9712 1.1356 -0.3763 -0.3763 2.4204 3.9176 -2.6612 -0.2312 -3.4712 -1.0412 -2.6612 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 5 5 10 11 16 17 27 29 31 33 33 34 35 36 37 27 32 40 19 22 21 29 31 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 924 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000018000001200000003C408000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDFC2CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-3-[2-(benzylamino)-2-oxo-ethyl]-5-cyclopropyl-1-(2-furylmethyl)-7-isopropyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-5-cyclopropyl-1-(2-furanylmethyl)-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>S</I>)-3-[2-(benzylamino)-2-oxoethyl]-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-3-[2-(benzylamino)-2-oxoethyl]-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-3-[2-(benzylamino)-2-keto-ethyl]-5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-keto-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H36N2O6/c1-19(2)24-15-25-30(29(35)36-3,27(38-24)21-11-12-21)16-22(28(34)32(25)18-23-10-7-13-37-23)14-26(33)31-17-20-8-5-4-6-9-20/h4-10,13,15,19,21-22,24,27H,11-12,14,16-18H2,1-3H3,(H,31,33)/t22-,24+,27+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CBURSZPJULRFRZ-VYAIXPDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.25733687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H36N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC=CC=C4)(C(O1)C5CC5)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC=CC=C4)([C@H](O1)C5CC5)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.25733687 38 4 4 0 0 0 0 0 1 -1