70508243 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 16 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 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 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 9 11 13 16 20 16 18 9 10 13 12 18 41 17 12 33 11 16 17 14 15 13 34 35 36 37 38 39 40 19 21 42 43 22 44 45 23 24 25 26 27 46 28 47 29 48 30 49 31 50 31 51 32 52 32 53 54 55 1 1 2 1 1 2 2 1 1 1 1 1 1 3 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 9 1 6 12 33 1 1 10 6 16 11 17 2 1 12 7 13 9 34 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 9.2365 6.5715 9.941 11.043 5.3442 8.2854 6.5715 8.6184 8.2854 9.2365 9.8242 7.2771 7.2771 10.6333 10.7855 10.0455 8.9274 5.605 4.8994 10.75 3.9329 10.6454 3.2273 3.6721 9.7319 11.4545 2.2608 2.7056 9.6274 11.3499 2 10.4364 8.1542 6.7041 10.9977 11.1349 10.2688 10.6146 11.3815 10.9564 6.7332 5.408 4.6385 11.346 11.0218 3.389 4.1096 9.2303 12.0209 1.8233 2.544 9.061 11.8515 1.4008 10.3716 2.7323 0.7106 -0.4681 0.5962 1.9137 1.4233 3.136 -0.7879 2.4233 1.1142 1.9233 2.4274 1.4191 2.511 1.6476 0.5265 0.1632 2.8791 3.5877 -1.0558 3.3309 -2.0504 4.0394 2.3655 -2.4571 -2.6382 3.7826 2.1086 -3.4516 -3.6327 2.8172 -4.0394 3.2631 2.1907 2.0095 2.8755 3.0126 1.0516 1.4767 2.2436 3.7345 3.9423 4.1501 -1.2267 -0.4986 4.638 1.9262 -2.0927 -2.386 4.2219 1.5101 -3.7038 -3.9971 2.658 -4.656 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 21 21 22 22 23 24 25 26 27 28 29 30 33 17 7 23 24 25 26 27 28 29 30 31 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 809 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 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100000000CA8E5D806B20883C00408980621D218000200006000100888818808880AE63AA0B53997300024D601B8A80F98C8A08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R,6S)-2-cyano-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,6S)-2-cyano-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>,6<I>S</I>)-2-cyano-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,6S)-2-cyano-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,6S)-2-cyano-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,6S)-2-cyano-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/C24H23N3O4S/c1-23(2)24(15-25,22(30)31-14-17-11-7-4-8-12-17)27-20(29)19(21(27)32-23)26-18(28)13-16-9-5-3-6-10-16/h3-12,19,21H,13-14H2,1-2H3,(H,26,28)/t19-,21+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGZIITBQKGOYIO-LEEZEASISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.5 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#N)C(=O)OCC4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@](N2[C@H](S1)[C@H](C2=O)NC(=O)CC3=CC=CC=C3)(C#N)C(=O)OCC4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14092740 32 3 3 0 0 0 0 0 1 -1