55782799 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 11 14 27 8 14 40 11 15 43 27 28 55 32 35 9 10 37 11 38 39 12 13 16 41 17 42 18 20 22 19 44 19 45 24 25 46 21 47 23 27 26 48 26 49 29 51 30 52 50 32 53 54 31 56 31 57 58 33 34 59 36 60 36 61 62 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 10 37 3 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 7.1962 8.9282 2.866 8.0622 5.4641 3.732 2 7.1962 6.3301 7.1962 6.3301 6.3301 8.0622 8.9282 5.4641 6.3301 8.0622 9.7942 7.1962 4.5981 4.5981 6.3301 5.4641 9.7942 10.6603 6.3301 3.732 2.866 10.6603 11.5263 11.5263 2.866 3.732 3.732 2 2.866 7.7331 6.1181 5.7196 8.0622 5.7932 8.5991 4.9272 5.7932 8.5991 7.1962 4.0611 6.8671 5.4641 6.8671 9.2573 10.6603 2.654 2.2554 4.269 10.6603 12.0632 12.0632 4.269 4.269 1.4631 2.866 1.25 4.25 -1.25 2.75 1.25 -2.75 -4.75 3.25 2.75 4.25 1.75 4.75 4.75 3.25 0.25 5.75 5.75 2.75 6.25 -0.25 -1.25 -0.25 -1.75 1.75 3.25 -1.25 -1.75 -3.25 1.25 2.75 1.75 -4.25 -4.75 -5.75 -5.75 -6.25 3.56 3.3326 2.6423 2.13 4.44 4.44 1.56 6.06 6.06 6.87 0.06 0.06 -2.37 -1.56 1.44 3.87 -2.6674 -3.3577 -3.06 0.63 3.06 1.44 -4.44 -6.06 -6.06 -6.87 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 12 13 15 15 16 17 18 18 20 21 22 23 24 25 29 30 32 33 34 35 32 35 9 12 13 16 17 20 22 19 19 24 25 21 23 26 26 29 30 31 31 33 34 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C60C100000000000001D400001E00100000000C28C19E043CC092C81000A8033577540082802035022008D8A13864D80860FAC0D591942108609600C8C9871C88808E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-3-phenyl-propanoyl)amino]-N-(2-pyridylmethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-1-oxo-3-phenylpropyl)amino]-N-(2-pyridinylmethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-3-phenylpropanoyl)amino]-<I>N</I>-(pyridin-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-3-phenylpropanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-3-phenyl-propanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-benzamido-3-phenyl-propanoyl)amino]-N-(2-pyridylmethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26N4O3/c34-27(19-26(21-10-3-1-4-11-21)33-29(36)22-12-5-2-6-13-22)32-24-16-9-14-23(18-24)28(35)31-20-25-15-7-8-17-30-25/h1-18,26H,19-20H2,(H,31,35)(H,32,34)(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIISYQPIYSKNGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.20049070 36 1 0 1 0 0 0 0 1 -1