70593065 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 16 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 23 23 24 24 24 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 37 37 37 38 38 39 39 40 40 41 41 42 42 43 13 14 17 20 55 20 21 25 36 37 36 13 15 17 16 21 53 22 25 56 24 34 36 16 44 15 18 19 20 45 17 46 47 48 49 50 51 52 22 23 54 27 28 25 26 57 29 58 59 30 60 31 61 32 33 62 35 63 35 64 65 66 67 68 69 70 71 72 73 74 38 75 76 39 40 41 77 42 78 43 79 43 80 81 1 1 2 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 13 1 9 16 44 1 1 15 9 20 14 45 2 1 16 10 13 17 46 3 1 22 11 21 23 54 3 1 24 12 25 26 57 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 12.2431 9.5781 11.883 13.5303 8.3509 6.4947 5.3442 5.7891 11.2921 9.5781 8.1668 7.0163 11.2921 12.8309 12.2431 10.2838 10.2838 13.6399 13.6399 12.5521 8.6117 7.906 6.9396 7.722 7.4612 8.6884 6.6788 6.2339 8.9492 5.7123 5.2675 9.9157 8.2436 7.2771 5.0066 6.0499 4.3778 3.6721 3.9329 2.7056 3.2273 2 2.2608 11.1608 11.8047 10.5228 14.0043 14.1415 13.2755 13.2755 14.1415 14.0043 9.7398 7.4685 12.0746 8.766 7.1228 8.7412 9.306 7.1163 6.3956 9.3867 5.5506 4.83 10.0749 10.5149 9.7564 8.6829 7.8061 7.8043 7.8757 7.4388 6.6786 4.4074 3.8692 4.6386 4.5321 2.544 3.389 1.4008 1.8233 -1.4394 -3.4611 -4.7516 -4.2164 -2.258 0.8331 3.2156 1.5417 -2.7484 -1.0357 0.3814 2.7639 -1.7484 -2.2484 -3.0574 -1.7443 -2.7526 -1.6606 -2.8362 -4.0085 -1.2926 -0.584 -0.8408 2.0553 1.09 2.3122 -1.8062 -0.1323 3.2776 -2.0631 -0.3891 3.5344 3.9861 3.7293 -1.3545 2.5071 2.9588 3.6674 4.6327 3.4105 5.3413 4.1191 5.0845 -0.9086 -3.4958 -1.1722 -2.1622 -1.2962 -1.159 -3.3378 -3.2006 -2.3346 -0.4372 -0.1447 -5.3413 0.5406 1.8961 1.6944 2.2569 -2.2455 0.4663 2.8383 -2.6616 0.0502 2.9352 3.6936 4.1336 4.4236 4.4254 3.5486 3.5676 4.3278 3.891 -1.5137 2.6042 2.3963 4.792 2.812 5.9398 3.9598 5.5238 6 6 3 3 8 8 3 8 8 8 8 8 8 8 8 8 8 13 15 16 22 23 23 24 27 28 30 31 38 38 39 40 41 42 44 20 10 21 27 28 26 30 31 35 35 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800400000000000000000000000580160000000306000000580000000014000001E04100800000D28E5D806B20883C00608880221D21800820000600010088881880C880A663AA0B5399C700864D601B8A80798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[2-[[2-[benzyloxycarbonyl(methyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-acetyl]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)-3,3-dimethyl-6-[[2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]-1-oxopentyl]amino]-1-oxo-2-phenylethyl]amino]-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-6-[[2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-2-phenylacetyl]amino]-7-oxo-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-6-[[2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-2-phenylacetyl]amino]-7-oxo-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-6-[[2-[[4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-2-phenyl-ethanoyl]amino]-7-oxidanylidene-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-[[2-[[2-[carbobenzoxy(methyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-acetyl]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/C31H38N4O7S/c1-18(2)16-21(34(5)30(41)42-17-19-12-8-6-9-13-19)25(36)32-22(20-14-10-7-11-15-20)26(37)33-23-27(38)35-24(29(39)40)31(3,4)43-28(23)35/h6-15,18,21-24,28H,16-17H2,1-5H3,(H,32,36)(H,33,37)(H,39,40)/t21?,22?,23?,24-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEHOLWPBMQCHBX-CGZCMNLUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.24612074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38N4O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(C1=CC=CC=C1)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)O)N(C)C(=O)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(C1=CC=CC=C1)C(=O)NC2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)N(C)C(=O)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.24612074 43 5 2 3 0 0 0 0 1 -1