70507882 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 16 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 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 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 8 9 12 15 18 15 16 8 10 12 11 16 40 11 31 10 13 14 15 32 12 33 34 35 36 37 38 39 17 19 41 42 20 43 44 21 22 23 24 25 45 26 46 27 47 28 48 29 49 29 50 30 51 30 52 53 54 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 8 1 6 11 31 1 1 10 6 15 9 32 2 1 11 7 8 12 33 3 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 9.2365 6.5715 8.8764 10.5236 5.3442 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 9.1854 3.9329 8.5162 3.2273 3.6721 7.5381 8.8252 2.2608 2.7056 6.869 8.1561 2 7.178 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 5.408 4.6385 9.5671 9.7328 3.389 4.1096 7.3465 9.4317 1.8233 2.544 6.2625 8.3477 1.4008 6.7631 2.6968 0.675 -0.6155 -0.0803 1.8782 1.3877 3.1004 2.3877 1.8877 1.0787 2.3919 1.3836 2.4755 1.3 0.1277 2.8436 3.5522 -1.5665 3.2953 -2.3097 4.0039 2.3299 -2.1018 -3.2607 3.747 2.0731 -2.8449 -4.0039 2.7817 -3.796 3.2275 0.6403 2.1552 1.9739 2.84 2.9771 0.7984 0.9355 1.8015 3.699 3.9067 4.1146 -2.0551 -1.2755 4.6024 1.8906 -1.5121 -3.3896 4.1864 1.4746 -2.716 -4.5935 2.6224 -4.2567 6 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 19 19 20 20 21 22 23 24 25 26 27 28 31 15 7 21 22 23 24 25 26 27 28 29 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100000000C28E5D806B20883C00408880221D218000200006000100888818808880A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2<I>S</I>,5<I>R</I>)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) (2S,5R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O4S/c1-23(2)19(22(28)29-14-16-11-7-4-8-12-16)25-20(27)18(21(25)30-23)24-17(26)13-15-9-5-3-6-10-15/h3-12,18-19,21H,13-14H2,1-2H3,(H,24,26)/t18?,19-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGQOPMSHVAFWBK-IZOREMLJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)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 2021.05.07 424.14567842 30 3 2 1 0 0 0 0 1 -1