3086464 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 26 8 8 8 8 8 8 7 7 7 7 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 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 1 1 1 1 2 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 31 31 32 32 33 34 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 48 48 49 49 50 50 50 50 51 51 51 52 52 53 53 46 93 47 94 46 47 54 99 54 24 27 63 25 26 64 18 22 20 23 52 97 98 53 55 55 100 101 55 102 103 18 19 28 20 21 29 30 22 38 30 23 40 35 36 31 35 32 37 34 36 33 37 39 56 57 41 58 59 60 33 42 34 43 44 45 61 62 65 66 67 68 46 69 70 71 72 73 47 74 75 76 77 78 79 80 81 48 82 49 83 84 85 86 87 51 52 88 89 53 90 91 54 92 95 96 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52 12 50 54 92 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 0 8.5511 2.9934 7.1561 4.0422 10.7757 9.9097 10.9702 9.4684 9.4349 7.965 8.1776 7.3116 6.4456 8.1776 8.9344 6.4297 8.633 9.9355 7.3974 6.4297 10.2704 7.3974 11.5377 10.2704 8.6665 11.5712 8.3416 5.6339 7.6653 12.5071 9.969 12.5071 8.9678 11.2381 7.6988 11.2715 10.5111 8.7427 5.5637 4.7116 13.3028 10.5618 13.3056 8.2971 8.15 3.9157 14.2262 8.6041 9.0436 8.1776 9.0436 8.1776 9.9097 7.3116 7.8255 7.9137 6.0892 5.2986 7.2269 11.6746 7.2626 10.3505 9.4603 11.7013 11.0181 10.868 10.0041 9.2588 9.1706 5.2537 5.0268 5.8737 4.2562 5.0469 13.6783 13.7962 12.9273 10.0624 10.9293 11.0611 13.2299 7.6909 14.7213 14.3019 8.1882 9.2103 9.2557 9.6542 7.9656 7.567 9.0436 8.1836 2.5 8.3897 8.7882 7.6407 8.1776 11.3126 6.4456 5.9086 8.1776 8.7145 10.0627 20.126 14.65 19.0994 16.0285 5.12 6.62 13.7115 12.342 15.081 13.7115 5.62 2.12 0.62 0.62 16.6832 14.2121 15.7155 16.6832 14.48 13.2109 15.749 12.943 14.5135 11.741 11.7075 12.9765 17.4886 14.8176 15.4477 14.2456 10.7733 13.2444 10.7733 15.4477 12.0088 12.0088 17.501 18.4046 12.7109 14.4311 14.8512 9.9679 12.6424 10.0316 19.21 15.0365 13.0329 9.0799 4.12 3.62 5.12 2.62 5.62 1.12 17.8321 17.04 15.2383 15.3391 15.8861 15.8879 11.5682 13.69 12.962 11.562 17.1441 18.008 17.8578 18.0611 18.8533 13.2478 12.4009 12.174 14.0103 13.9096 14.3579 15.2268 15.3446 9.6004 9.4686 10.3354 12.027 10.1618 12.6597 13.6483 8.62 8.9497 3.5374 4.2277 4.2026 3.5123 5.74 20.6254 15.0254 2.0374 2.7277 5.31 6.24 5.43 0 0.93 0 0.93 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 10 10 11 11 18 20 22 23 24 24 25 25 26 26 27 27 31 32 52 24 27 25 26 18 22 20 23 30 30 35 36 31 35 32 37 34 36 33 37 33 34 12 2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371F07FF800000000200000000000000000000162C58B0000000000000000000001FE00001E00100800000C28C19E0433C8B2C99200A80324F26C008280212102200899A1B064980A2072C0D0D1846408649000C8C80798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;(2S)-2-amino-5-guanidino-pentanoic acid;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid;3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;(2S)-2-amino-5-guanidino-valeric acid;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H34N4O4.C6H14N4O2.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;7-4(5(11)12)2-1-3-10-6(8)9;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+2/t;4-;/m.0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MGQITOFVXOEWNL-INZIHYEWSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.304617 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H48FeN8O6+2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C.C(CC(C(=O)O)N)CN=C(N)N.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C.C(C[C@@H](C(=O)O)N)CN=C(N)N.[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 792.304617 55 1 1 0 0 0 0 0 3 -1