6433298 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 82 83 84 85 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 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 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 22 22 23 23 23 24 24 24 25 26 28 28 28 29 29 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 27 32 42 84 42 43 85 43 11 27 50 13 19 51 15 32 57 21 26 12 14 44 13 45 46 16 20 23 18 22 47 17 31 19 28 21 48 49 30 27 34 25 29 36 38 52 53 25 26 33 39 30 37 54 55 32 35 56 58 59 60 40 61 62 63 64 65 41 66 67 68 69 70 42 71 72 73 74 75 76 77 78 43 79 80 81 82 83 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 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 1 1 1 1 1 1 11 7 12 14 44 1 1 15 9 18 22 47 1 1 26 10 24 30 19 56 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 3.4557 11.2159 7.838 9.2392 13.3215 12.4555 4.5772 6.9759 9.9558 8.2747 4.4727 5.2158 6.1669 3.4945 8.9558 6.4759 7.4759 8.368 7.7849 2.9945 8.7747 8.6468 3.0878 9.8574 9.7529 8.9439 3.6636 8.0637 9.4558 8.736 5.8881 10.2648 10.7234 2 9.4558 7.6957 7.6569 2.0933 10.496 11.5895 10.3218 8.2447 12.4555 5.0515 4.7272 5.5069 9.2373 7.854 7.9373 5.1141 6.9759 3.0445 3.6894 8.4944 8.5777 9.1967 10.3202 6.3897 5.5237 5.3865 11.122 10.3249 2.0648 1.3834 1.9352 8.8452 9.2437 7.5041 7.1061 7.8873 7.2262 7.1429 2.0285 1.4767 2.1581 10.0812 10.9568 10.9109 11.1909 11.988 10.0118 10.8588 10.6318 8.2024 13.8585 4.1195 -4.499 5.7762 4.7581 -0.3139 1.1861 2.7346 0.7922 -3.2389 -0.6503 1.7401 1.071 1.38 1.5322 -3.2389 2.331 2.331 -2.4299 1.38 2.3982 -1.5164 -4.19 0.6186 -0.3139 -1.3084 0.0928 3.1414 3.1401 -4.7778 1.071 3.1401 -4.19 0.1861 2.5027 -5.7778 -4.499 4.0536 0.5141 -1.9776 -0.3139 -6.2778 4.8626 0.1861 1.9623 0.6893 0.5235 -2.6865 -2.0832 -2.8759 3.0446 0.1722 0.0002 0.4686 2.6941 3.4868 1.4858 -2.7373 3.5045 3.6416 2.7756 0.661 0.661 3.1193 2.5676 1.8861 -5.6701 -6.3604 -3.9093 -4.6906 -5.0886 4.4996 3.7069 1.1307 0.4493 -0.1025 -2.4383 -2.3924 -1.5168 -0.7889 -0.7889 -6.8147 -6.5878 -5.7408 6.2778 -0.0039 8 8 5 8 6 8 8 8 8 11 13 15 16 17 13 19 12 16 18 17 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07FB800000000000000000000000000000162040800000000000000000000018000001E00100800000C28C19E04028892C99200A80325F25C008280202102200099A13844D8082072C0D091844008649600C8C90798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-3-pyrrolyl]propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2Z)-5-[[(2S)-4-ethyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-pyrrol-3-yl]propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-5-keto-4-methyl-3-pyrrolin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-5-keto-3-methyl-3-pyrrolin-2-yl]methyl]-4-methyl-pyrrol-3-yl]propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KDCCOOGTVSRCHX-UYMYUHGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 590.310435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C33H42N4O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 590.70978 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 161 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 590.310435 43 2 2 0 1 1 0 0 1 8