70679922 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 17 17 18 18 18 19 19 20 21 21 21 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 12 15 8 13 49 12 16 53 15 21 58 20 22 62 28 31 72 9 10 12 11 43 44 11 45 46 47 48 14 15 50 17 51 52 18 54 55 19 20 23 56 57 22 24 59 25 60 61 27 26 28 30 63 29 64 65 31 33 32 66 67 34 68 69 32 70 35 71 36 73 38 39 37 74 37 75 76 40 77 41 78 42 79 42 80 81 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 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 13 3 14 15 50 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 7.0757 7.2566 6.6353 8.7705 5.6103 4.6783 9.9597 7.6138 7.4076 8.5923 8.3861 7.82 5.9674 4.9889 6.2781 8.9767 4.6783 9.9273 3.732 5.2619 5.9209 3.732 10.1335 2.866 5.2531 11.0413 2.866 9.4664 5.5637 2 10.9333 2 11.9562 4.8959 11.7403 12.7632 12.6552 3.9174 5.2066 3.2496 4.5387 3.5602 7.2797 6.8009 8.7202 9.199 8.9927 8.2582 6.4427 5.7748 4.9684 4.3751 9.232 8.3571 8.8894 10.5469 10.0146 5.0036 5.8819 6.4678 6.3035 4.8709 2.866 4.7062 4.8705 2.866 8.85 6.1107 5.9463 1.4631 1.4631 9.7046 12.0232 11.6733 13.3305 13.1556 3.7248 5.8132 2.6429 4.7313 3.1461 -2.444 0.8971 -1.0039 -2.0869 1.4352 -3.0258 -5.9546 -0.7977 0.1808 -0.5915 0.387 -1.7762 -0.2596 -0.4658 0.6909 -3.0654 -1.4164 -3.376 -1.7211 -2.2211 2.3857 -2.7211 -4.3545 -1.2211 3.13 -4.7596 -3.2211 -5.0916 4.0806 -1.7211 -5.7538 -2.7211 -4.3561 4.8248 -6.3444 -4.9467 -5.9408 4.6186 5.7754 5.3629 6.5197 6.3135 0.7875 0.053 -1.1982 -0.4636 0.5149 0.9937 -1.5932 -0.8489 0.1538 -0.3785 -1.6728 -3.0859 -3.6792 -3.3555 -2.7622 1.3074 -2.2211 2.0937 2.8736 -3.6151 -0.6011 3.422 2.6421 -3.8411 -5.0246 3.7885 4.5685 -1.4111 -3.0311 -6.5197 -3.7397 -6.9608 -4.6964 -6.307 4.0293 5.9032 5.2351 7.109 6.7749 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 17 17 19 19 22 23 23 24 26 26 27 30 31 33 34 34 35 36 38 39 40 41 20 22 28 31 3 19 20 22 24 27 26 28 30 31 33 32 32 35 36 38 39 37 37 40 41 42 42 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 887 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000000000600162C000003060C000000000005801FE00001E00100000000CA8C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-[[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(3-phenylpropylamino)ethyl]amino]cyclobutanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]-1-cyclobutanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-1-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobutane-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobutane-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(3-phenylpropylamino)propan-2-yl]amino]cyclobutane-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-[[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(3-phenylpropylamino)ethyl]amino]cyclobutanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39N5O2/c41-33(36-20-8-12-25-10-2-1-3-11-25)32(22-27-24-39-31-16-7-5-14-29(27)31)40-35(18-9-19-35)34(42)37-21-17-26-23-38-30-15-6-4-13-28(26)30/h1-7,10-11,13-16,23-24,32,38-40H,8-9,12,17-22H2,(H,36,41)(H,37,42)/t32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXGKCVYWXHHCEX-YTTGMZPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.31037550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H39N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C1)(C(=O)NCCC2=CNC3=CC=CC=C32)NC(CC4=CNC5=CC=CC=C54)C(=O)NCCCC6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C1)(C(=O)NCCC2=CNC3=CC=CC=C32)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NCCCC6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.31037550 42 1 1 0 0 0 0 0 1 -1