69687239 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 17 8 8 7 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 40 40 41 42 80 16 27 12 13 16 17 19 24 18 27 57 30 31 64 29 73 74 10 11 14 43 12 44 45 13 46 47 48 49 50 51 15 17 19 21 18 53 20 52 22 23 54 55 25 56 26 58 28 30 32 33 26 59 60 29 31 36 34 35 61 37 38 62 39 63 65 66 67 68 69 70 40 71 42 72 41 75 41 76 42 77 78 79 1 2 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 18 6 16 20 52 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 12.0867 3.79 4.1007 4.1472 3.2152 5.747 8.4766 5.7005 3.5259 2.858 4.5044 3.1687 4.815 3.2152 2.269 4.4579 3.7988 5.4364 2.269 6.1042 1.403 1.403 7.0827 3.5259 0.5369 0.5369 5.0792 7.8197 5.3898 7.4878 8.6858 4.5044 2.858 4.4393 6.3404 7.8197 9.5518 4.815 3.1687 8.6858 4.1472 9.5518 3.9399 2.3111 2.4755 4.5249 5.1182 3.1481 2.5549 5.362 5.1976 6.043 4.4188 5.5778 6.3355 1.403 6.3537 1.403 0 0 7.1778 4.9184 2.2514 8.8906 4.6319 3.85 4.2467 6.1478 6.9297 6.533 7.2828 10.0887 5.2864 6.3072 5.4217 2.7546 8.6858 4.3398 10.0887 13.0867 6.3082 9.5967 10.5473 7.9019 3.4409 10.0092 9.3253 12.6545 6.0009 6.7452 6.2071 7.6957 7.1576 5.0504 4.7456 8.8524 4.2456 9.0586 3.7456 8.3143 5.2456 3.2456 8.5206 2.4904 4.7456 3.7456 10.7535 7.8535 11.704 9.4284 8.3535 2.2841 1.7461 12.0147 11.3933 6.8535 7.8535 1.3336 0.7955 6.3535 0.5893 6.8535 5.5394 7.0372 6.2573 5.5874 6.1197 8.3154 7.783 6.8656 7.6455 9.1865 4.2456 7.9867 7.7391 5.8656 10.137 2.6256 5.0556 3.4356 9.9653 2.7456 1.8739 9.7868 12.604 12.2073 11.4253 10.804 11.2007 11.9827 6.5435 8.1635 13.116 12.7824 1.2058 0.3341 5.7335 0 6.5435 6.3082 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 14 14 15 15 18 19 21 22 23 23 24 24 25 28 28 31 32 33 36 37 38 39 40 17 19 30 31 15 17 19 21 6 22 25 26 28 30 32 33 26 31 36 37 38 39 40 42 41 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 911 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB000040000000000000000000000000162C000003C60C100000000005801FE00001E00100000000DA8C19E043EC0F3CD9000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-oxo-2-[4-(1-phenylindol-3-yl)-1-piperidyl]ethyl]-2-methyl-propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[4-(1-phenyl-3-indolyl)-1-piperidinyl]propan-2-yl]-2-methylpropanamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-<I>N</I>-[(2<I>R</I>)-3-(1<I>H</I>-indol-3-yl)-1-oxo-1-[4-(1-phenylindol-3-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[4-(1-phenylindol-3-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[4-(1-phenylindol-3-yl)piperidin-1-yl]propan-2-yl]-2-methyl-propanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-keto-2-[4-(1-phenylindol-3-yl)piperidino]ethyl]-2-methyl-propionamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H37N5O2.ClH/c1-34(2,35)33(41)37-30(20-24-21-36-29-14-8-6-12-26(24)29)32(40)38-18-16-23(17-19-38)28-22-39(25-10-4-3-5-11-25)31-15-9-7-13-27(28)31;/h3-15,21-23,30,36H,16-20,35H2,1-2H3,(H,37,41);1H/t30-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URGZCJPAIKWECX-VNUFCWELSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.2714032 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H38ClN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C4=CN(C5=CC=CC=C54)C6=CC=CC=C6)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C4=CN(C5=CC=CC=C54)C6=CC=CC=C6)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.2714032 42 1 1 0 0 0 0 0 2 -1