43672 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 16 8 8 8 8 8 8 8 7 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 22 23 23 24 24 26 26 27 27 28 28 28 29 29 30 31 31 32 32 34 34 34 35 36 36 36 14 15 18 21 48 21 22 25 30 33 14 16 18 17 22 46 23 25 49 25 28 30 29 33 34 17 37 16 19 20 21 38 18 39 43 44 45 40 41 42 23 24 47 26 27 31 50 32 51 29 52 53 54 55 33 35 56 35 57 36 58 59 60 61 62 63 1 1 2 1 1 2 2 2 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 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 14 1 9 17 37 1 1 16 9 21 15 38 2 1 17 10 14 18 39 1 1 23 11 22 24 47 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 59 60 61 62 63 9.2365 6.5715 8.8764 10.5236 5.3442 3.4881 6.3874 6.909 8.2854 6.5715 5.1602 4.7153 5.2369 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 4.4545 3.2273 3.6721 4.0097 4.2705 5.6818 2.2608 2.7056 5.9426 5.4977 2 4.7921 8.1542 8.7981 6.7041 10.2688 11.1349 10.9977 10.9977 11.1349 10.2688 6.7332 4.4619 9.0679 5.7594 3.389 4.1096 3.4483 3.653 4.2177 3.653 1.8233 2.544 6.0591 5.8544 1.4008 5.2314 4.3546 4.3528 -1.5988 -3.6205 -4.911 -4.3758 -2.4173 0.6737 1.4442 3.375 -2.9078 -1.1951 0.222 1.896 3.8267 -1.9078 -2.4078 -3.2168 -1.9037 -2.912 -1.82 -2.9956 -4.1679 -1.452 -0.7434 -1.0002 0.9306 -0.2917 -1.9656 2.6045 3.5699 2.1528 -0.5485 -2.2224 3.1182 4.7921 -1.5139 5.5007 -1.068 -3.6552 -2.1404 -3.4972 -3.36 -2.494 -2.3216 -1.4556 -1.3184 -0.5966 -0.3041 -5.5007 0.3812 0.3069 -2.4049 2.8677 2.0974 4.1877 3.6252 -0.1092 -2.821 4.529 5.2993 -1.6731 5.9382 5.94 5.0632 6 6 5 5 8 8 8 8 8 8 14 16 17 23 24 24 26 27 31 32 37 21 10 11 26 27 31 32 35 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 982 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07BB8004000000000000000000000005801600000003C4000000580000000010000001E04100800000C28C5D804B30883C00208880221D218008200006000100888818804888A603AA095319460086C9722B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)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 2.1.0 LexiChem openeye.com 2012.02.08 (2S,5R,6R)-6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,5R,6R)-6-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-diketo-piperazine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 IVBHGBMCVLDMKU-GXNBUGAJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 517.163119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C23H27N5O7S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 517.55478 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 182 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 517.163119 36 4 4 0 0 0 0 0 1 8