40469951 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 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 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 3 -1 1 1 2 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 34 34 34 31 32 23 35 35 15 23 66 22 23 24 8 9 10 36 11 37 38 12 39 40 14 41 42 13 43 44 13 45 46 47 48 16 49 50 17 18 51 22 52 53 19 54 55 20 56 57 21 58 59 21 60 61 62 63 64 65 25 67 68 26 69 70 27 28 29 71 30 72 31 73 31 74 33 34 35 75 76 77 78 79 80 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 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 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 6.3301 3.732 8.0622 8.9282 4.5981 5.4641 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 6.6962 7.6962 8.0622 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 4.25 -1.25 6.25 4.75 -2.75 -1.25 -4.75 -5.75 -4.25 -4.25 -6.25 -4.75 -5.75 -3.25 -3.25 -2.75 -2.75 -4.25 -3.25 -4.75 -4.25 -1.75 -1.75 -0.25 0.25 1.25 1.75 1.75 2.75 2.75 3.25 4.75 5.616 3.884 5.25 -4.13 -5.6423 -6.3326 -3.775 -3.775 -4.1423 -4.8326 -6.725 -6.725 -4.8577 -4.1674 -6.3326 -5.6423 -3.3577 -2.6674 -2.63 -2.6423 -3.3326 -2.275 -2.275 -4.8326 -4.1423 -2.6674 -3.3577 -5.225 -5.225 -4.1423 -4.8326 -1.8577 -1.1674 -3.06 0.3326 -0.3577 -0.3326 0.3577 1.44 1.44 3.06 3.06 5.926 6.153 5.306 3.574 3.347 4.194 8 8 8 8 8 8 26 26 27 28 29 30 27 28 29 30 31 31 -1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B30004000000000000000000000000000000000003060C0000000000000010000001E04100000000D28C1D804330983C00008880220D21800020000200810088899080088882022A09111842000289602A888071080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 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-methylpropanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 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 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 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-propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PKNYXWMTHFMHKD-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.31508948 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H45N2O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C(=O)[O-])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(=O)[O-])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 97.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.31508948 35 0 0 0 0 0 0 0 1 -1