18362725 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 32 32 32 33 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 31 32 23 33 34 34 22 23 24 15 23 70 8 9 10 40 11 41 42 12 43 44 14 45 46 13 47 48 13 49 50 51 52 16 53 54 17 18 55 22 56 57 19 58 59 20 60 61 21 62 63 21 64 65 66 67 68 69 25 71 72 26 73 74 27 28 29 75 30 76 31 77 31 78 34 35 36 37 38 39 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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 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 1 1 2 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 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 6.3301 3.732 8.0622 8.9282 5.4641 4.5981 8.0622 8.0622 8.9282 7.1962 8.9282 9.7942 9.7942 7.1962 3.732 6.3301 2.866 3.732 2 2.866 2 6.3301 4.5981 5.4641 6.3301 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 7.1962 8.9282 8.0622 6.6962 7.6962 9.7942 8.4282 9.4282 8.0622 7.4516 7.8501 9.3267 8.5297 6.5856 6.9841 8.5297 9.3267 10.4048 10.0063 10.0063 10.4048 7.8067 7.4082 3.732 5.7196 6.1181 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 6.9407 6.5422 5.135 5.252 4.8535 6.5422 6.9407 4.9272 7.7331 4.9272 7.7331 7.2331 6.3862 6.1592 7.1592 8.0062 8.2331 10.1042 10.3312 9.4842 8.9651 8.1182 7.8913 8.8913 9.7382 9.9651 3.567 -1.933 5.567 4.067 -1.933 -3.433 -5.433 -6.433 -4.933 -4.933 -6.933 -5.433 -6.433 -3.933 -3.933 -3.433 -3.433 -4.933 -3.933 -5.433 -4.933 -2.433 -2.433 -0.933 -0.433 0.567 1.067 1.067 2.067 2.067 2.567 4.067 6.067 4.567 4.933 3.201 6.567 6.933 5.201 -4.813 -6.3254 -7.0156 -4.4581 -4.4581 -4.8254 -5.5156 -7.408 -7.408 -5.5407 -4.8504 -7.0156 -6.3254 -4.0407 -3.3504 -3.313 -3.3254 -4.0156 -2.9581 -2.9581 -5.5156 -4.8254 -3.3504 -4.0407 -5.908 -5.908 -4.8254 -5.5156 -2.5407 -1.8504 -3.743 -0.3504 -1.0407 -1.0156 -0.3254 0.757 0.757 2.377 2.377 5.243 5.47 4.623 2.891 2.664 3.511 6.03 6.877 7.1039 7.243 7.47 6.623 4.891 4.664 5.511 8 8 8 8 8 8 26 26 27 28 29 30 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F30004000000000000000000000000000000000003060C0000000000000010000001E04100000000D6CC1D804330983C00408880220D21800020000200810088899080088882022A09111862000289602A888071080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-(4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]thio]-2-methyl-propionic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H54N2O3S/c1-32(2,3)38-30(36)33(4,5)39-29-21-19-27(20-22-29)23-25-35(31(37)34-28-17-10-7-11-18-28)24-13-12-16-26-14-8-6-9-15-26/h19-22,26,28H,6-18,23-25H2,1-5H3,(H,34,37) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HLTYCIPPXDNRJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.38551476 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H54N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)C(C)(C)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)C(C)(C)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.38551476 39 0 0 0 0 0 0 0 1 -1