3115 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 8 8 8 8 7 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 23 23 26 26 26 27 27 27 28 28 29 30 31 31 31 32 32 32 33 33 33 35 22 24 25 35 14 19 26 17 21 27 15 22 40 16 24 41 23 30 32 25 31 52 29 35 58 34 60 61 34 62 18 22 20 21 18 19 20 25 36 37 38 39 24 28 42 43 44 45 46 47 29 48 30 49 33 50 51 53 54 55 34 56 57 59 2 2 2 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 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 9.9067 14.3637 6.9303 17.9638 11.8746 6.8023 9.3714 12.9624 14.2357 5.529 16.8048 2.3644 3.7657 11.0656 8.4204 12.3746 7.1114 11.3746 12.6837 8.1114 7.6114 10.1146 14.5447 13.9569 6.5236 11.8746 5.8513 15.5447 15.8537 15.0447 4.9413 13.2847 3.9467 3.359 17.0127 11.0102 13.2733 8.4758 7.6114 9.5003 12.7102 11.2546 11.8746 12.4946 6.0429 5.2616 5.6597 15.9092 15.0447 4.7704 5.4985 5.2769 13.4762 12.695 13.0931 4.1176 3.3895 17.2656 16.552 2 2.1122 3.4013 -1.5794 0.4497 -2.9148 4.7195 -0.8801 -0.2412 0.0678 1.4678 3.1233 -1.8967 3.4324 -3.3057 -4.3238 -0.2923 -0.2412 0.6588 -1.1922 0.6588 -0.2923 -1.1922 0.3466 -0.6013 2.1723 1.3633 -2.0013 -1.8801 0.0678 2.1723 3.1233 3.7111 -2.7057 3.4324 -2.6012 -3.4102 4.4105 1.1604 -0.4839 -1.6938 0.9666 0.6743 2.0342 -1.8801 -2.5001 -1.8801 0.6575 0.2594 -0.5218 1.6707 4.3311 -3.3017 -2.9775 -1.3303 4.022 3.624 2.8427 -2.0052 -2.3294 3.0175 4.8254 -3.8073 -2.7393 -4.8254 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 14 15 15 16 16 17 23 28 29 14 19 17 21 23 30 18 20 21 18 19 20 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF800000000000000000000000000000162C5800000000000000000000001F800001E00100000000808C196063FC093CC1000A8013777F400828020B7122000D8A1B874D80860F2C0D5F1940508609600C8C9861C01000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]-4-formamido-1-methyl-2-pyrrolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[5-[(3-azanyl-3-azanylidene-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPBAOYRENQEPJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.21860038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27N9O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.21860038 35 0 0 0 0 0 0 0 1 -1