5280352 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 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 29 30 30 31 31 34 34 35 35 38 38 38 39 39 40 40 40 41 41 42 42 43 43 32 74 33 75 32 33 36 37 12 18 46 13 19 47 28 36 64 29 37 65 12 13 44 45 14 15 16 20 17 21 18 22 19 23 26 27 24 48 49 25 50 51 52 53 54 55 56 57 32 58 59 33 60 61 28 62 29 63 30 31 35 38 34 39 37 40 36 41 66 67 68 42 69 70 71 72 43 73 76 77 78 79 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 26 18 62 28 9 30 1 1 27 19 63 29 10 31 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 3.0786 8.5004 4.661 7.0992 2.3222 10.7546 6.9638 9.3625 4.0823 10.6614 7.6024 6.8593 8.5535 5.8812 8.8625 5.3812 9.8625 6.0503 10.1715 5.4744 8.2747 4.3866 10.4503 4.4799 8.6815 5.8424 11.1226 4.8913 11.3305 4.5823 12.2441 4.0732 8.0937 12.1395 3.5823 3.2733 11.1614 5.1701 13.1101 12.8827 2.9945 13.9761 2 7.1139 7.8935 7.5008 9.3625 5.4312 6.076 7.7607 7.844 4.4514 3.77 4.3218 10.9519 10.8147 9.9487 4.5232 3.8783 9.1955 9.1122 6.3031 11.5834 4.0823 10.0448 5.6717 5.5345 4.6685 13.1101 12.4678 13.3434 13.2975 3.2467 2.8265 9.117 13.9761 14.513 1.6356 1.7478 -2.3833 3.8968 -3.0878 2.8787 2.2402 -4.3092 0.8553 -1.0872 1.9614 -2.5297 -0.8084 -0.1393 -0.4994 -0.3472 0.4517 0.5189 0.4517 1.262 -0.4994 -1.2607 1.2607 0.6234 1.2607 -1.3652 2.1742 2.2402 -0.8084 2.5492 -1.7865 3.5002 -2.1933 -2.2788 2.9833 -3.1878 3.5002 2.5492 -3.3957 4.3092 -1.6933 -3.8569 4.3092 -2.1933 4.2047 -1.1901 -1.3558 1.1653 -1.7072 -1.8792 -1.4107 1.6074 0.8147 1.24 0.6882 0.0068 0.8963 1.7623 1.6251 -0.7467 -1.2152 1.8276 2.6202 2.655 -0.3935 1.3414 -2.4649 3.9448 4.8108 4.6737 -1.0733 -4.3177 -4.2718 -3.3962 4.8756 -2.9497 3.9616 -2.8133 -1.8833 4.7063 3.6383 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 13 14 15 16 17 12 18 13 19 14 15 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C4080000000000000000000001E000001E00100800000C08819E00028892C99200A80325F25C008280202102200899213044D8082072C0D091846008649400C8C90798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-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-[(Z)-(3-ethenyl-4-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[3-(2-carboxyethyl)-5-[(<I>Z</I>)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methyl]-5-[(<I>Z</I>)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1<I>H</I>-pyrrol-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-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-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-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H36N4O6/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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPYKTIZUTYGOLE-IFADSCNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.26348488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H36N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.26348488 43 0 0 0 2 2 0 0 1 -1