6449876 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 8 8 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 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 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 20 20 21 21 21 22 22 23 23 24 25 25 26 28 28 29 27 57 27 8 19 17 19 48 19 30 54 26 29 30 9 10 11 31 32 33 34 35 36 37 38 39 14 16 40 41 15 16 20 21 42 43 18 22 44 18 23 45 25 26 27 46 47 24 49 24 50 51 28 52 53 29 55 56 1 1 2 1 2 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 13 15 20 16 12 44 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 2.5369 3.403 5.135 6.001 6.8671 10.3312 6.8671 5.135 5.135 4.135 6.135 6.001 7.7331 5.135 7.7331 6.8671 6.8671 6.8671 6.001 8.5991 4.269 8.5991 7.7331 8.5991 8.5991 9.4651 3.403 9.4651 10.3312 6.8671 4.515 5.135 5.755 4.135 3.515 4.135 6.135 6.755 6.135 5.6025 6.3996 5.5335 4.7365 6.8671 6.3301 3.8705 4.6675 5.4641 9.136 7.7331 9.136 8.0622 9.4651 7.404 9.4651 10.8681 2 2.25 3.75 -2.25 -0.75 -2.25 2.75 -4.25 -3.25 -4.25 -3.25 -3.25 2.25 2.25 2.75 1.25 2.75 -0.25 0.75 -1.75 2.75 2.25 0.75 -0.75 -0.25 3.75 2.25 2.75 4.25 3.75 -3.25 -4.25 -4.87 -4.25 -2.63 -3.25 -3.87 -3.87 -3.25 -2.63 1.775 1.775 3.225 3.225 3.37 1.06 1.775 1.775 -0.44 1.06 -1.37 -0.56 4.06 1.63 -1.94 4.87 4.06 2.56 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 15 17 17 20 20 22 23 25 28 26 29 18 22 18 23 25 26 24 24 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 671 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C400000000000000001C000001E00100800000C88C19A043FC892C81200B80234F76C0082802131022009D8213864988820F2C099918460086C9002C8C8279880C00E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-[3-[[tert-butylimino-(cyanoamino)methyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-6-[3-[(<I>N</I>&apos;-<I>tert</I>-butyl-<I>N</I>-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-[3-[(N'-tert-butyl-N-cyano-amidino)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUTLOCQNGLJNSA-RGVLZGJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.21647512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCCC(=O)O)C2=CN=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\CCCC(=O)O)/C2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.21647512 30 0 0 0 1 1 0 0 1 -1