9850395 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 16 8 8 8 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 30 31 31 32 32 32 33 33 33 35 35 36 36 37 37 38 38 39 26 30 13 34 79 34 7 13 51 13 14 15 8 9 40 10 41 42 11 43 44 12 45 46 12 47 48 49 50 16 52 53 17 54 55 18 56 57 19 58 59 20 21 22 23 24 60 25 61 27 62 28 63 26 64 26 65 29 66 29 67 31 32 33 34 35 36 68 69 70 71 72 73 37 74 38 75 39 76 39 77 78 1 1 2 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 9.7942 3.732 10.6603 8.9282 4.5981 5.4641 3.732 2.866 3.732 2 2.866 2 4.5981 6.3301 5.4641 6.3301 6.3301 7.1962 6.3301 8.0622 7.1962 7.1962 5.4641 8.9282 8.0622 8.9282 7.1962 5.4641 6.3301 9.7942 6.3301 10.7942 8.7942 9.7942 5.4641 7.1962 5.4641 7.1962 6.3301 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 5.135 6.9407 6.5422 5.252 4.8535 5.7196 6.1181 6.5422 6.9407 8.0622 6.6592 7.7331 4.9272 9.4651 8.0622 7.7331 4.9272 10.7942 11.4142 10.7942 8.7942 8.1742 8.7942 4.9272 7.7331 4.9272 7.7331 6.3301 10.6603 -3.94 -0.44 -6.44 -6.44 -1.94 -0.44 -2.44 -1.94 -3.44 -2.44 -3.94 -3.44 -0.94 -0.94 0.56 -1.94 1.06 -2.44 2.06 -1.94 -3.44 2.56 2.56 -2.44 -3.94 -3.44 3.56 3.56 4.06 -4.94 5.06 -4.94 -4.94 -5.94 5.56 5.56 6.56 6.56 7.06 -1.82 -1.465 -1.465 -4.0226 -3.3323 -1.8574 -2.5477 -4.415 -4.415 -3.3323 -4.0226 -2.25 -1.0477 -0.3574 1.1426 0.4523 -1.8323 -2.5226 0.4774 1.1677 -1.32 -3.75 2.25 2.25 -2.13 -4.56 3.87 3.87 -5.56 -4.94 -4.32 -4.32 -4.94 -5.56 5.25 5.25 6.87 6.87 7.68 -7.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 21 22 23 24 25 27 28 31 31 35 36 37 38 20 21 22 23 24 25 27 28 26 26 29 29 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 746 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30004000000000000000000000000000000000003060C1800000000000015000001E04100800000C28C1D804330983C00208880220D21800020000200810088899080088882022A09111846000289602A888071080C00ED000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]thio]-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amino]ethyl]phenyl]thio]-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H40N2O3S/c1-33(2,31(36)37)39-30-19-15-26(16-20-30)22-24-35(32(38)34-29-11-7-4-8-12-29)23-21-25-13-17-28(18-14-25)27-9-5-3-6-10-27/h3,5-6,9-10,13-20,29H,4,7-8,11-12,21-24H2,1-2H3,(H,34,38)(H,36,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPCVJZIGKJSYKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.27596432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H40N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.27596432 39 0 0 0 0 0 0 0 1 -1