2973 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 8 8 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 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 1 2 2 3 4 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 29 29 30 30 30 31 31 31 31 32 32 32 36 36 38 39 39 39 9 80 12 83 33 34 35 13 84 37 38 19 33 21 34 68 25 35 75 26 37 28 38 36 81 82 16 17 40 41 19 42 43 21 44 45 20 22 46 47 48 49 25 50 51 52 53 28 54 55 24 26 56 57 27 58 59 60 61 62 63 36 64 65 66 67 30 33 69 70 35 71 72 32 34 73 74 37 76 77 78 79 39 85 86 87 1 1 1 1 2 2 2 1 1 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 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 1 1 1 3 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 17.2594 7.7331 18.1254 11.1972 20.7235 26.7856 8.5991 27.6517 17.2594 12.0632 21.5895 7.7331 26.7856 2.5369 14.6613 15.5273 13.7953 24.1876 16.3933 23.3215 12.9292 25.0536 6.001 5.135 22.4555 6.8671 4.269 25.9196 18.9914 19.8574 10.3312 9.4651 18.1254 11.1972 20.7235 3.403 8.5991 27.6517 28.5177 15.0598 14.2628 15.1288 15.9258 13.3967 14.1938 23.789 24.5861 16.7919 15.9948 23.7201 22.923 13.3278 12.5307 25.4521 24.6551 6.3996 5.6025 4.7365 5.5335 22.057 22.854 6.4685 7.2656 4.6675 3.8705 25.5211 26.3182 12.0632 18.5929 19.3899 20.256 19.4589 9.9326 10.7297 21.5895 9.8637 9.0666 3.0044 3.8015 16.7224 2 2.5369 7.1962 27.3226 28.8277 29.0546 28.2077 -1.25 1.25 1.25 1.25 -1.25 1.25 -1.25 -1.25 -0.25 -0.25 0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.87 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.87 0.7249 0.7249 -0.7249 -0.7249 -1.56 -0.06 0.87 1.56 1.56 -0.2869 0.56 0.7869 0 Compound Canonicalized 5 2011.04.04 1 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 560.68402 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 560.353363 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 560.353363 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C25H48N6O8 InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 UBQYURCVBFRUQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 -2.1 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxo-butanoyl]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-butanediamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobutyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-butanoyl]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-succinamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-N'-oxidanyl-butanediamide Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 9 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 23 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 739 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 206 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371F07BBC00000000000000000000000000000000000000000000000000000000000000001E00140800000800C18004020002D000000800011010000000000000002000810800000000120080000400000016008000001500000000000000000000000000000000000000000000000000 39 0 0 0 0 0 0 0 1 4