5496659 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 8 8 8 8 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 4 -1 8 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 26 26 26 27 28 29 29 30 30 31 31 32 33 14 26 14 16 8 10 16 41 25 55 56 25 57 32 33 10 11 14 34 12 35 13 36 37 38 39 40 15 17 18 42 19 20 43 21 25 22 23 21 44 45 27 46 28 47 27 28 29 48 49 50 51 52 30 31 32 53 33 54 58 59 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 9 10 11 14 34 1 1 10 5 9 12 35 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 5.4641 6.3301 2 2.866 3.732 7.1962 5.4641 2.866 4.5981 3.732 4.5981 2.866 5.4641 5.4641 5.4641 2.866 6.3301 6.3301 2.866 7.1962 7.1962 2 3.732 2.866 6.3301 6.3301 2 3.732 2.866 3.732 2 3.732 2 5.135 4.269 4.386 3.9875 3.176 2.3291 2.556 4.269 4.9272 6.3301 7.7331 7.7331 1.4631 4.269 6.0201 6.8671 6.6401 1.4631 4.269 4.269 1.4631 7.1962 7.7331 5.4641 4.269 1.4631 0.44 1.94 0.44 -7.06 0.44 6.44 6.44 -6.06 1.94 1.44 2.94 1.94 3.44 1.44 4.44 -0.06 2.94 4.94 -1.06 3.44 4.44 -1.56 -1.56 -3.06 5.94 -0.06 -2.56 -2.56 -4.06 -4.56 -4.56 -5.56 -5.56 2.25 1.13 3.5226 2.8323 2.4769 2.25 1.4031 0.13 4.75 2.32 3.13 4.75 -1.25 -1.25 -0.5969 -0.37 0.4769 -2.87 -2.87 -4.25 -4.25 7.06 6.13 7.06 -5.87 -5.87 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 13 15 17 18 19 19 20 22 23 24 24 29 29 30 31 32 33 11 5 15 17 18 20 21 22 23 21 27 28 27 28 30 31 32 33 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000000000000003C608000000000000001D000001E00140000000D28C19A063F8892D81400A80233F77C00828020B5022028D8A13864DA0820FAC09591842108669600C8C98798C8E08EC0000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>R</I>,3<I>R</I>)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]carbonylamino]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2-(3-amidinobenzyl)-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFGVNLZDWRZPJW-OPAMFIHVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.19540532 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.19540532 33 2 2 0 0 0 0 0 1 -1