40943177 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 16 8 8 8 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 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 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 21 21 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 2 3 7 23 17 20 22 12 13 14 15 17 18 20 22 16 22 49 25 26 51 14 36 37 15 38 39 40 41 42 43 19 20 44 18 45 46 21 47 48 24 25 27 28 26 29 50 30 32 52 33 53 31 54 34 55 34 56 35 57 35 58 59 60 2 2 1 1 2 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 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 16 10 19 20 44 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 11.7 12.4419 10.958 9.3257 5.8772 8.4892 11.0295 9.6887 7.3701 6.7094 4.6783 10.0518 11.3369 9.3813 10.6665 5.9674 9.0183 8.0405 4.9889 6.3758 4.6783 7.5763 12.3704 3.732 5.2619 3.732 12.063 13.3482 2.866 2.866 2 12.7334 14.0186 2 13.7112 10.285 9.5265 11.7178 11.8848 9.0005 8.8334 10.4332 11.1917 5.8059 8.2738 7.5153 4.9684 4.3751 6.6436 5.8819 4.8709 11.4568 13.5387 2.866 2.866 1.4631 12.5429 14.6248 1.4631 14.1269 2.6134 1.943 3.2839 -1.3061 0.0863 -2.2737 1.8714 0.3875 -0.8869 -2.3639 -4.4597 2.0811 0.9199 1.3391 0.1779 -1.6935 -0.3545 -0.1449 -1.8997 -0.7806 -2.8502 -1.8654 3.3554 -3.155 -3.655 -4.155 4.307 3.1458 -2.655 -4.655 -3.155 5.049 3.8878 -4.155 4.8394 2.6555 2.4105 0.4306 1.21 1.8283 1.049 -0.3966 -0.1516 -2.2921 0.4296 0.1846 -1.28 -1.8123 -2.9804 -3.655 -5.049 4.437 2.5558 -2.0349 -5.2749 -2.845 5.639 3.7578 -4.465 5.2994 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 21 21 23 23 24 24 26 27 28 29 30 31 32 33 25 26 19 24 25 27 28 26 29 30 32 33 31 34 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 923 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C000003C608000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B1942008689722C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-3-[2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1<I>H</I>-indol-3-ylmethyl)imidazolidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-(1H-indol-3-ylmethyl)-3-[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-3-[2-(4-besylpiperazino)-2-keto-ethyl]-5-(1H-indol-3-ylmethyl)hydantoin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N5O5S/c30-22(27-10-12-28(13-11-27)35(33,34)18-6-2-1-3-7-18)16-29-23(31)21(26-24(29)32)14-17-15-25-20-9-5-4-8-19(17)20/h1-9,15,21,25H,10-14,16H2,(H,26,32)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DEIAIICLLXLSGA-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.15764009 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.15764009 35 1 1 0 0 0 0 0 1 -1