6443764 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 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 2 2 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 16 17 17 18 18 18 19 19 20 21 21 22 22 24 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 34 35 35 35 35 36 39 39 39 40 40 42 42 43 43 43 23 37 80 37 38 41 81 41 13 16 47 11 23 48 19 26 58 34 38 12 17 44 13 45 46 14 15 24 16 18 20 21 27 29 49 50 20 22 51 23 31 25 28 52 53 54 26 32 30 55 56 57 33 59 60 37 61 62 34 63 40 64 65 66 67 41 68 69 36 36 38 39 70 42 71 72 73 74 75 43 76 77 78 79 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 8 12 17 44 3 1 35 36 38 39 70 3 1 19 9 22 20 51 16 2 1 26 9 25 30 63 34 2 1 36 34 35 42 43 76 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 13.6686 9.2736 7.5679 3.4557 6.0669 7.7895 10.4573 13.2074 6.9759 4.5772 12.3414 12.2368 11.3233 11.1154 10.1208 9.7141 11.5982 9.6209 7.7849 8.736 12.0049 7.4759 12.9995 11.7845 6.4759 6.1669 10.6201 7.5804 8.6812 5.2158 11.5049 5.6468 6.7714 4.4727 2.9945 3.4945 8.5076 3.6636 2 12.0049 6.8759 3.0878 3.6756 12.8613 12.8553 12.3868 10.3924 13.7738 10.2241 9.6569 8.8649 12.2452 12.1994 11.3237 10.749 10.0136 10.4912 6.9759 8.1764 7.8522 8.0612 8.5735 5.0869 10.8849 5.9936 5.1328 5.3002 6.1754 6.4996 2.7723 2.0648 1.3834 1.9352 11.6949 12.6249 2.4712 3.174 4.04 4.1772 9.1659 6.1317 -3.7658 3.775 3.4744 2.8665 4.2426 4.0616 -0.6433 -2.0445 -0.4608 1.4816 -1.5445 -0.55 -0.1433 0.8349 0.9394 0.0259 -2.2136 1.8054 0.127 -0.182 -3.1272 1.078 -3.0227 1.578 1.078 0.127 -2.0057 2.0726 2.1475 -0.182 -3.9932 1.6372 2.6603 0.4871 1.1452 0.2792 3.1323 1.8884 1.2497 -4.8592 3.6549 -0.6344 -1.4434 -1.2068 -0.5932 0.0516 -1.2599 -1.7923 1.9484 2.4244 -0.7885 1.1632 2.0388 1.9929 -1.3993 -1.8768 -2.6122 -1.0808 1.9017 2.6298 2.1475 1.5369 -0.7885 -3.9932 2.1512 1.9839 1.1232 2.8312 2.1031 1.724 1.8663 1.3145 0.6331 -5.3962 -4.8592 -0.6992 -1.8078 -1.945 -1.079 4.3856 4.8592 8 8 8 8 3 8 8 8 8 8 8 3 7 7 9 9 11 13 14 15 19 22 25 35 13 16 19 26 12 14 15 16 22 25 26 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1430 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162040800000000000000000000018000001E00100800000D28C19E04028892C99200A80325F25C008280202102200899A13844D8082072C0D191844008649600C8C90798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methylene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxo-pyrrol-2-yl]methylene]-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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxo-2-pyrrolyl]methylidene]-4-methyl-3-pyrrolyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2<I>E</I>,5<I>E</I>)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methylidene]-5-[[(3<I>Z</I>)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2E,5E)-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxidanylidene-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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(3Z)-3-ethylidene-5-keto-4-methyl-1-pyrrolin-2-yl]methylene]-4-methyl-3-pyrrolin-3-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H38N4O6/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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14+,29-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GLWKVDXAQHCAIO-CDHJOLGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.27913494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H38N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1C(C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)N2)CCC(=O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C\1/C(C(=O)N=C1/C=C/2\C(=C(/C(=C\C3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)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 2021.10.14 586.27913494 43 2 0 2 3 3 0 0 1 -1