26818 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 86 87 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 33 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 32 34 42 86 43 87 42 43 12 14 52 15 18 53 11 32 58 17 34 59 13 24 44 16 20 14 45 46 22 16 21 47 48 19 25 49 19 23 50 51 22 26 23 27 31 33 28 30 29 36 35 54 55 37 56 57 32 39 34 38 40 60 61 62 63 64 65 66 67 42 68 69 70 71 72 43 73 74 41 75 76 77 78 79 80 81 82 83 84 85 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 13 24 44 3 1 17 10 19 25 49 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 78 79 80 81 82 83 84 85 86 87 3.4557 14.0162 7.838 5.1101 9.2392 5.2912 6.9759 9.8574 4.5772 12.2561 4.4727 7.7849 5.2158 6.1669 8.9439 8.736 11.4471 9.7529 10.496 7.4759 8.2747 6.4759 8.7747 3.4945 11.7561 8.0637 7.2802 2.9945 12.7561 3.0878 5.8881 3.6636 8.368 13.0651 7.6569 11.1683 6.6924 13.3439 2 2.0933 14.3384 8.2447 5.6979 5.0515 4.7272 5.5069 9.3556 8.8222 11.3501 10.0075 10.7871 6.9759 10.3944 8.4944 8.5777 7.4511 6.723 5.1141 12.2561 3.0445 3.6894 6.3897 5.5237 5.3865 7.8016 8.1158 8.9344 7.2262 7.1429 11.6699 10.8039 10.6667 6.5215 7.2497 13.5148 12.7866 2.0648 1.3834 1.9352 2.0285 1.4767 2.1581 14.2736 14.955 14.4032 8.2024 4.4935 2.4188 -3.6783 4.0755 -3.76 3.0574 -2.0375 -0.9085 -2.0146 1.0339 -3.957 0.0394 -0.3207 -0.6297 -0.3207 -1.6079 -0.6297 -3.3693 -3.0092 -3.6783 0.6303 -2.351 0.6303 -3.2171 -0.1685 -2.4182 1.4393 -2.2465 0.6975 -2.4182 -1.0821 1.4393 1.4406 -4.1306 -3.3693 2.3529 -1.6092 -3.0555 -1.6092 0.802 -1.1866 -1.7137 3.1619 -2.951 0.2616 -1.0114 -1.1772 -0.6081 -0.0158 -3.9816 -4.06 -4.2257 -1.5285 -1.7046 0.9934 1.786 -1.6505 -1.9747 1.3439 -4.577 -1.7006 -1.2321 1.8038 1.9409 1.0749 -3.8784 -4.697 -4.3828 2.7989 2.0062 -1.2448 -1.1076 -1.9736 -3.6515 -3.3273 -1.0132 -1.3374 1.4186 0.8668 0.1854 -0.57 -1.2514 -1.8032 -2.3303 -1.7785 -1.0971 4.577 -3.6952 8 8 8 8 3 8 8 8 3 8 8 8 7 7 8 8 11 12 14 15 17 18 20 21 12 14 15 18 13 20 22 21 19 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1160 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C4080000000000000000000001E000001E00100800000C28C19E04028892C99200A80305F05C008280202100200099A13844D8082072C0D091846008649600C8C90798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-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-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)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-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)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-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)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-[(4-ethyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)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-[(3-ethyl-5-keto-4-methyl-3-pyrrolin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-5-keto-3-methyl-3-pyrrolin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H44N4O6/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/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBHRVMZSZIDDEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.32608514 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H44N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(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)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=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 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.32608514 43 2 0 2 0 0 0 0 1 -1