51439781 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 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 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 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 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 24 24 26 27 27 27 28 28 29 30 31 32 32 32 34 34 35 35 36 36 37 2 3 7 17 22 25 33 12 13 22 25 27 18 25 52 26 33 62 29 30 61 14 38 39 15 40 41 16 42 43 16 44 45 46 47 20 23 19 22 48 21 49 50 28 32 24 30 26 51 29 34 31 33 53 54 31 55 35 56 57 58 59 60 36 63 37 64 37 65 66 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 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 18 9 19 22 48 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 12.9851 12.2431 13.7271 5.8772 8.4892 9.3257 13.6555 7.3701 6.7094 9.6887 4.6783 14.6333 13.3482 15.3037 14.0186 14.9964 12.3147 5.9674 4.9889 12.6221 4.6783 6.3758 11.3369 3.732 7.5763 10.6665 8.0405 11.9517 3.732 5.2619 10.9739 13.5999 9.0183 2.866 2.866 2 2 14.4001 15.1585 12.9673 12.8002 15.6846 15.8517 14.2518 13.4934 15.6105 15.0191 5.8059 4.9684 4.3751 11.1463 6.6436 8.2738 7.5153 12.1422 5.8819 10.5582 13.4699 14.2061 13.7298 4.8709 9.4981 2.866 2.866 1.4631 1.4631 2.0328 2.7033 1.3624 0.6669 -1.6931 -0.7255 2.7748 -0.3063 -1.7833 0.9681 -3.8791 2.5652 3.7264 3.3072 4.4684 4.2588 1.2909 -1.1129 -1.3191 0.3393 -2.2696 -0.2 1.5005 -2.5744 -1.2848 0.7585 0.4357 -0.4027 -3.5744 -3.0744 -0.1931 0.1297 0.2261 -2.0744 -4.0744 -2.5744 -3.5744 1.9908 2.2358 4.2156 3.4363 2.818 3.5973 5.0429 4.7979 4.344 4.8784 -1.7115 -0.6994 -1.2317 2.0904 -2.3998 1.0102 0.7652 -0.9927 -3.0744 -0.6531 -0.4766 -0.0003 0.7359 -4.4684 1.5581 -1.4544 -4.6944 -2.2644 -3.8844 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 11 11 17 17 18 20 21 21 23 24 24 26 28 29 34 35 36 29 30 20 23 19 28 24 30 26 29 34 31 31 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 978 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C000003C608000000000005801F400001E04104000000C28C1DE043FC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B194200C689722C8C8071889C08E880000002006000010000000400C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]-N-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4<I>S</I>)-4-(1<I>H</I>-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-<I>N</I>-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]-N-(4-methyl-3-piperidinosulfonyl-phenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29N5O5S/c1-17-9-10-19(14-23(17)37(35,36)30-11-5-2-6-12-30)28-24(32)16-31-25(33)22(29-26(31)34)13-18-15-27-21-8-4-3-7-20(18)21/h3-4,7-10,14-15,22,27H,2,5-6,11-13,16H2,1H3,(H,28,32)(H,29,34)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVGSZVMMDPEYPS-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.18894022 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)N5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.18894022 37 1 1 0 0 0 0 0 1 -1