9939050 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 16 8 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 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 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 2 3 7 25 21 26 29 27 14 18 16 17 21 23 27 58 28 67 68 12 13 14 15 16 38 39 17 40 41 42 43 18 19 44 45 46 47 20 22 48 24 49 23 24 50 26 51 52 53 54 55 56 57 28 30 31 32 59 60 61 62 63 64 65 66 33 34 35 69 36 70 37 71 37 72 73 2 2 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 2 1 1 1 1 2 1 1 1 1 1 2 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 23 9 21 26 51 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 63 64 65 66 67 68 69 70 71 72 73 5.6151 6.4242 4.8061 3.6613 7.1254 7.1254 5.0274 4.5274 5.3934 6.2594 4.5274 3.6613 5.3934 5.3364 3.7183 3.6613 5.3934 4.0274 2.7029 3.3424 4.5274 2 5.3934 2.3219 6.2029 6.2594 6.2594 6.2594 7.9915 7.2594 5.2594 8.8575 9.7235 8.8575 10.5895 9.7235 10.5895 3.4493 3.0508 6.004 5.6054 5.6464 5.9028 3.0508 3.4493 5.6054 6.004 2.5182 3.5408 1.394 5.9303 1.9088 6.7045 6.5674 5.7013 6.6579 5.8609 4.8564 8.39 7.5929 7.2594 7.8794 7.2594 5.2594 4.6394 5.2594 5.7225 6.7964 9.7235 8.3206 11.1265 9.7235 11.1265 4.4244 3.8366 5.0122 -1.4234 -1.4234 -2.4234 3.6154 0.0766 -2.4234 -4.9234 2.0766 1.5766 1.5766 2.6644 2.6644 0.5766 0.5766 3.6154 2.4321 4.4001 -0.9234 3.2008 -1.4234 4.1914 5.2334 -0.9234 -2.9234 -3.9234 -0.9234 -3.9234 -3.9234 -1.4234 -0.9234 -2.4234 -1.4234 -2.9234 -2.4234 2.1592 1.4689 1.4689 2.1592 2.1274 2.9165 0.6842 -0.006 -0.006 0.6842 1.8403 4.9875 3.0695 -1.7334 4.6538 4.869 5.735 5.5979 -0.4485 -0.4485 -2.7334 -0.4485 -0.4485 -4.5434 -3.9234 -3.3034 -3.3034 -3.9234 -4.5434 -5.2334 -5.2334 -0.3034 -2.7334 -1.1134 -3.5434 -2.7334 8 8 8 8 8 8 3 8 8 8 8 8 8 15 15 18 19 20 22 23 32 32 33 34 35 36 18 19 20 22 24 24 26 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8004000000000000000000000000001600000003C6080000000000058014000001E04104000000EA8E19806B2C083C00402880225525070820000210200088881886C880A6626C0B1B997300866F601D8E80790C0E00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-(benzyloxymethyl)-2-(1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl)-2-oxo-ethyl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-methyl-N-[1-(1-methylsulfonyl-1'-spiro[2H-indole-3,4'-piperidine]yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-methyl-<I>N</I>-[1-(1-methylsulfonylspiro[2<I>H</I>-indole-3,4&apos;-piperidine]-1&apos;-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-methyl-N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-2-methyl-N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-(benzoxymethyl)-2-keto-2-(1-mesylspiro[indoline-3,4'-piperidine]-1'-yl)ethyl]-2-methyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMUPQWIGCOZEOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.24064144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.24064144 37 1 0 1 0 0 0 0 1 -1