40586562 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 9 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 17 26 29 27 29 20 12 15 20 16 17 45 9 10 23 30 11 30 17 18 37 14 16 38 39 21 22 40 19 41 42 43 44 46 47 48 24 25 23 49 50 51 52 53 54 55 56 26 57 28 58 27 28 59 60 61 31 32 33 34 62 35 63 36 64 36 65 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 6 18 17 37 2 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 4.345 6.3301 12.4725 12.4725 8.9282 8.0622 5.4641 7.1962 6.3871 8.0052 7.6962 7.1962 3.732 2.866 8.9282 4.5981 6.3301 7.1962 9.7942 8.0622 2 2.866 7.1962 10.6603 9.7942 11.5263 11.5263 10.6603 13.0561 6.6962 6.1084 6.5151 5.1138 5.9273 4.5261 4.9328 7.7331 4.1306 3.3335 2.866 9.3267 8.5297 4.1996 4.9966 5.4641 7.8162 7.1962 6.5762 2.31 1.4631 1.69 2.246 2.866 3.486 6.9841 6.5856 10.6603 9.2573 10.6603 13.517 13.517 7.1317 4.8617 6.1795 3.9095 -4.3874 1.8874 3.1922 1.5827 1.3874 2.8874 3.3874 0.3875 -0.2003 -0.2003 -1.1514 3.3874 3.3874 2.8874 3.3874 2.8874 2.8874 4.3874 2.8874 1.8874 3.3874 1.8874 1.3874 3.3874 1.8874 2.8874 1.8874 1.3874 2.3874 -1.1514 -1.9604 -2.8739 -1.8559 -3.683 -2.6649 -3.5784 3.6974 3.8624 3.8624 3.5074 3.8624 3.8624 2.4125 2.4125 4.0075 4.3874 5.0075 4.3874 3.9244 3.6974 2.8505 1.8874 1.2674 1.8874 1.9701 1.2798 4.0075 1.5774 0.7675 1.9727 2.8022 -2.9388 -1.2895 -4.2494 -2.6001 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 19 19 24 25 26 27 31 31 32 33 34 35 9 10 30 11 30 6 24 25 26 28 27 28 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 737 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB90000000000000000000000000000016240000030600000000000004801D000001F00180000000D2CC19B0F331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-isopentyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-(3-methylbutyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-(3-methylbutyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-(3-methylbutyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-piperonyl-amino]-N-isoamyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29FN6O4/c1-16(2)10-11-27-25(34)17(3)31(13-18-4-9-21-22(12-18)36-15-35-21)23(33)14-32-29-24(28-30-32)19-5-7-20(26)8-6-19/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H,27,34)/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHZFEVVNPWAYMO-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.22343159 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29FN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCNC(=O)C(C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)NCCC(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.22343159 36 1 1 0 0 0 0 0 1 -1