251 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 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 29 30 30 31 31 32 32 36 36 37 37 38 38 38 40 40 40 41 41 42 42 43 43 33 72 34 73 33 34 35 39 12 17 49 14 20 50 28 35 63 29 39 12 15 19 18 14 16 21 18 17 23 20 26 24 44 22 45 46 27 25 47 48 33 51 52 53 54 55 28 56 34 57 58 59 60 61 29 62 30 32 31 37 35 38 36 40 39 41 42 64 65 66 67 68 69 70 43 71 74 75 76 77 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 14 8 13 18 12 44 3 1 20 8 16 27 29 62 3 1 24 17 56 28 9 30 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 7.838 5.1101 9.2392 5.2912 3.4557 8.736 6.9759 9.8574 4.5772 9.3746 7.4759 7.7849 8.2747 8.9439 6.4759 8.7747 6.1669 8.736 8.0637 9.7529 7.2802 7.6569 5.8881 5.2158 6.6924 8.368 10.496 4.4727 10.2881 3.4945 2.9945 10.9573 8.2447 5.6979 3.6636 10.4573 3.0878 2 9.4791 11.9518 10.864 2.0933 10.2762 9.1967 8.4944 8.5777 7.4511 6.723 6.9759 10.3944 7.2262 7.1429 6.3897 5.5237 5.3865 5.0869 6.5215 7.2497 7.8016 8.1158 8.9344 11.0857 5.1141 3.4522 2.0648 1.3834 1.9352 12.0166 12.5684 11.887 11.4806 8.2024 4.4935 1.7288 1.8411 9.6596 10.5284 5.781 -2.0545 4.7629 -0.3319 4.1244 -5.0213 0.797 -0.3091 2.7395 -3.3576 2.3359 1.3848 -0.6455 0.0977 2.3359 -1.5115 1.3848 1.0758 3.1449 -1.3036 -0.541 4.0584 3.1449 1.0758 -1.35 -2.425 -1.9727 1.7449 -2.9509 1.537 2.4031 -3.694 4.8675 -1.2454 3.1462 -4.56 0.6235 2.5076 -4.3521 -3.5895 -5.4736 0.519 -6.2826 1.4907 2.6989 3.4916 0.055 -0.2692 0.177 0.0009 4.5044 3.7118 3.5093 3.6465 2.7805 0.4694 -1.946 -1.6218 -2.1729 -2.9914 -2.6772 -1.7811 3.0495 0.1219 3.1242 2.5724 1.891 -4.2061 -3.5247 -2.9729 -5.5384 6.2826 -1.9896 1.0206 -0.0474 -6.2178 -6.849 8 8 8 8 8 8 8 8 1 8 8 1 1 7 7 8 8 11 11 13 13 14 15 16 20 24 12 17 14 20 12 15 14 16 18 17 20 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1530 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 00000371F07FB800000000000000000000000000000162040800000000000000000000018000001E00100800000C08819E00028892C99200A80325F25C008280202102200899213044D8082072C09091844008649400C8C90798D9339E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-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-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-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-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-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-[2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-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-[2-[[3-(2-carboxyethyl)-5-[(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(5-keto-3-methyl-4-vinyl-pyrrol-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/C33H34N4O6/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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RCNSAJSGRJSBKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.24783482 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H34N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O 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 2021.10.14 582.24783482 43 0 0 0 3 0 3 0 1 -1