70553819 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 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 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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 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 29 29 30 30 31 31 31 32 2 9 10 13 16 19 16 17 9 11 13 12 17 42 12 33 11 14 15 16 34 13 35 36 37 38 39 40 41 18 20 43 44 21 45 46 22 23 24 25 26 47 27 48 29 49 30 50 28 31 28 51 52 32 53 32 54 55 56 57 58 2 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 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 10 9 -1 2 1 9 1 7 12 33 1 1 11 7 16 10 34 2 1 12 8 9 13 35 1 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 9.6813 9.9903 7.0163 9.3212 10.9685 5.7891 8.7303 7.0163 8.7303 10.2691 9.6813 7.722 7.722 11.0781 11.0781 9.9903 6.0499 5.3442 9.6302 4.3778 8.9611 3.6721 4.117 9.2701 7.9829 2.7056 3.1505 2.4449 8.601 7.3138 2 7.6228 8.599 9.2429 7.1489 11.4425 11.5797 10.7137 10.7137 11.5797 11.4425 7.178 5.8528 5.0834 10.0119 10.1776 3.8338 4.5545 9.8766 7.7914 2.9888 1.8456 8.7926 6.7074 2.4393 1.5625 1.5607 7.208 2.4709 3.422 0.4492 -0.8413 -0.3061 1.6524 1.1619 2.8746 2.1619 1.6619 0.8529 2.166 1.1577 2.2497 1.0741 -0.0982 2.6177 3.3263 -1.7924 3.0695 -2.5356 3.778 2.1041 -3.4866 -2.3276 3.5212 1.8472 2.5558 -4.2298 -3.0708 4.2298 -4.0218 3.0017 0.4144 1.9293 1.7481 2.6141 2.7513 0.5725 0.7097 1.5757 3.4731 3.6809 3.8888 -2.281 -1.5013 4.3766 1.6648 -3.6155 -1.738 1.2487 2.3966 -4.8194 -2.9419 4.6672 4.6691 3.7922 -4.4826 5 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 1 9 11 12 20 20 21 21 22 23 24 25 26 27 29 30 10 33 16 8 22 23 24 25 26 27 29 30 28 28 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 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 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100000000C28E5D806B20883C0040A880221D218404A00006000100888818808880A663AA0B53997300024D601B8A80798C8E08E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(m-tolyl)acetyl]amino]-4,7-dioxo-4lambda4-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,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)-1-oxoethyl]amino]-4,7-dioxo-4lambda4-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>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,3-dimethyl-6-[[2-(3-methylphenyl)acetyl]amino]-4,7-dioxo-4&lambda;<SUP>4</SUP>-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,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)acetyl]amino]-4,7-dioxo-4lambda4-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,4S,5R,6R)-3,3-dimethyl-6-[2-(3-methylphenyl)ethanoylamino]-4,7-bis(oxidanylidene)-4lambda4-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,4S,5R,6R)-4,7-diketo-3,3-dimethyl-6-[[2-(m-tolyl)acetyl]amino]-4lambda4-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/C24H26N2O5S/c1-15-8-7-11-17(12-15)13-18(27)25-19-21(28)26-20(24(2,3)32(30)22(19)26)23(29)31-14-16-9-5-4-6-10-16/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNWVYQGZBKDUOH-QDPLVMMJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15624311 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)CC(=O)NC2C3N(C2=O)C(C(S3=O)(C)C)C(=O)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C([S@@]3=O)(C)C)C(=O)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15624311 32 4 4 0 0 0 0 0 1 -1