70507909 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 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 15 15 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 9 11 12 41 13 16 19 16 17 9 10 13 12 17 40 12 32 11 16 33 14 15 13 34 35 36 37 38 39 18 20 42 43 21 44 45 22 23 24 25 26 46 27 47 28 48 29 49 30 50 30 51 31 52 31 53 54 55 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 9 1 7 12 32 1 1 10 7 16 11 33 2 1 12 2 9 8 13 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 8.454 6.4967 5.789 8.0939 9.7412 5.4982 7.5029 5.4946 7.5029 8.454 9.0418 6.4946 6.4946 9.8508 9.8508 8.763 4.9964 3.9964 8.4029 3.4982 7.7338 4 2.4982 6.7556 8.0428 3.5018 2 6.0865 7.3736 2.5018 6.3955 7.3717 8.0156 10.2152 10.3524 9.4864 9.4864 10.3524 10.2152 5.1836 7.0343 3.4134 4.1028 8.7846 8.9503 4.62 2.1871 6.564 8.6492 3.8129 1.38 5.48 7.5652 2.1929 5.9806 1.7666 2.4617 -0.2551 -1.5456 -1.0104 3.1958 0.4576 1.4638 1.4576 0.1486 0.9576 1.4617 0.4534 1.5454 0.3698 -0.8025 2.3308 2.3329 -2.4967 3.1999 -3.2398 4.0649 3.202 -3.0319 -4.1909 4.932 4.069 -3.7751 -4.934 4.934 -4.7261 2.2974 -0.2898 1.0438 1.9098 2.047 -0.1318 0.0054 0.8714 0.9275 2.7706 2.122 1.7221 -2.9853 -2.2056 4.0637 2.6657 -2.4423 -4.3198 5.4683 4.0703 -3.6462 -5.5237 5.4716 -5.1869 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 20 20 21 21 22 23 24 25 26 27 28 29 32 16 2 22 23 24 25 26 27 28 29 30 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 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 2 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 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100800000C2CE5D806B20883C00608880221D21802020000600010088801C808890A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,5R,6S)-6-hydroxy-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)-6-hydroxy-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>)-6-hydroxy-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)-6-hydroxy-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)-3,3-dimethyl-6-oxidanyl-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)-6-hydroxy-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/C23H24N2O5S/c1-22(2)18(19(27)30-14-16-11-7-4-8-12-16)25-20(28)23(29,21(25)31-22)24-17(26)13-15-9-5-3-6-10-15/h3-12,18,21,29H,13-14H2,1-2H3,(H,24,26)/t18-,21+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DQJDESVLBRLUAN-ZEYPLWLESA-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 2021.05.07 440.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 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)O)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)O)C(=O)OCC4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.14059304 31 3 3 0 0 0 0 0 1 -1