70392915 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 16 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 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 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 10 11 14 17 45 17 18 21 26 21 10 12 14 13 18 43 13 34 12 15 16 17 35 14 36 37 38 39 40 41 42 19 20 21 44 22 23 24 46 25 47 27 48 27 49 28 50 51 52 29 30 31 53 32 54 33 55 33 56 57 1 1 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 8 13 34 1 1 12 8 17 11 35 2 1 13 9 10 14 36 3 1 19 18 20 21 44 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 55 56 57 9.2365 6.5715 8.8764 10.5236 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 4.7153 2 4.0097 3.0432 4.2705 2.3376 3.5648 2.5984 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.7377 9.0679 4.1096 3.389 2.544 1.8233 5.2767 5.072 1.4008 2.8815 4.8697 1.7384 3.7265 2.1609 -0.9877 -3.0094 -4.2999 -3.7647 -1.8062 1.5417 1.09 -2.2967 -0.584 -1.2967 -1.7967 -2.6057 -1.2926 -2.3008 -1.2089 -2.3845 -3.5568 -0.8408 -0.1323 -0.3891 0.8331 -1.3545 0.3194 -1.6113 0.0626 2.5071 -0.9028 3.2156 2.9588 4.181 3.6674 4.8896 4.6327 -0.4569 -3.0441 -1.5292 -1.7105 -0.8445 -0.7073 -2.8861 -2.7489 -1.8829 0.0145 -0.7308 -4.8896 -1.7938 0.918 -2.2099 0.5019 2.2439 3.0142 -1.062 2.3602 4.3402 3.5081 5.4881 5.072 6 6 3 3 8 8 8 8 8 8 8 8 8 8 8 8 10 12 13 19 20 20 22 23 24 25 28 28 29 30 31 32 34 17 9 21 22 23 24 25 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 790 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100800000D28E5D806B20883C00608880221D218000200006000100888818808880A663EA8B53996700026F601B8A80798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[(3-benzyloxy-3-oxo-2-phenyl-propanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[(1,3-dioxo-2-phenyl-3-phenylmethoxypropyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,5<I>R</I>)-3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanylidene-2-phenyl-3-phenylmethoxy-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[(3-benzoxy-3-keto-2-phenyl-propanoyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)/t16?,17?,18-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XISLDFJJHQQSDZ-JWYNLTDQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.13550766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)O)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)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.13550766 33 4 2 2 0 0 0 0 1 -1