70610302 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 53 16 8 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 15 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 14 9 10 13 16 19 16 17 9 11 13 12 17 34 12 26 11 14 15 16 27 13 28 29 30 31 32 33 18 20 35 36 37 38 39 21 22 23 40 24 41 25 42 25 43 44 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 1 1 2 1 2 1 1 1 1 9 2 7 12 26 1 1 10 2 11 14 15 3 1 11 7 10 16 27 3 1 12 8 9 13 28 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 10.5287 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 3.6721 3.2273 2.7056 2.2608 2 8.1542 8.7981 6.7041 10.9051 11.2292 10.2688 11.1349 10.9977 6.7332 5.408 4.6385 8.5957 9.377 9.775 4.1096 3.389 2.544 1.8233 1.4008 2.2514 1.4781 -0.5436 -1.8342 -1.2989 0.6595 0.1691 1.8818 1.1691 0.6691 -0.14 1.1732 0.1649 1.2568 0.0813 -1.091 1.6249 2.3335 -2.7852 2.0767 1.1113 2.7852 0.8544 2.5284 1.563 2.0089 -0.5784 0.9365 0.6996 1.4277 -0.4203 -0.2832 0.5829 2.4803 2.6881 2.8959 -2.9768 -3.3749 -2.5936 0.672 3.3838 0.2559 2.9677 1.4038 6 3 3 3 8 8 8 8 8 8 9 10 11 12 20 20 21 22 23 24 26 15 16 8 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400200000000000000000000580160000000300000000580000000010000001E04300000000C28C7D806B20883C00408880221D218000200006000100888818800880A603AA09531952000249600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (5R)-3-(iodomethyl)-3-methyl-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 (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (5<I>R</I>)-3-(iodomethyl)-3-methyl-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 methyl (5R)-3-(iodomethyl)-3-methyl-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 methyl (5R)-3-(iodanylmethyl)-3-methyl-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 (5R)-3-(iodomethyl)-7-keto-3-methyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19IN2O4S/c1-17(9-18)13(16(23)24-2)20-14(22)12(15(20)25-17)19-11(21)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,19,21)/t12?,13?,15-,17?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKPKIBWRAZSMPE-QNJCKLSPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.01103 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19IN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.3 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)OC)CI SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC)CI 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 2021.05.07 474.01103 25 4 1 3 0 0 0 0 1 -1