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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162040800000000000000000000018000001E00100800000C28C19E04028892C99200A80325F25C008280202102200099A13844D8082072C0D091844008649600C8C90798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2<I>Z</I>)-2-[[3-(2-carboxyethyl)-5-[[(2<I>S</I>)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methylidene]-5-[[(2<I>S</I>)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 KDCCOOGTVSRCHX-UYMYUHGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.31043507 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H42N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 161 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.31043507 43 2 2 0 1 1 0 0 1 -1