26888668 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 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 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 17 18 18 18 19 19 20 20 22 22 24 24 25 25 25 26 26 27 28 29 31 31 32 32 33 34 34 35 35 36 2 3 7 19 21 23 30 12 13 21 23 25 17 23 50 27 28 56 29 30 58 14 37 38 15 39 40 16 41 42 16 43 44 45 46 18 21 47 20 48 49 24 26 22 28 27 32 29 51 30 52 53 31 54 34 55 33 33 59 35 57 60 36 61 36 62 63 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 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 17 9 21 18 47 2 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 12.9851 13.7271 12.2431 5.8772 8.4892 9.3257 13.6555 7.3701 6.7094 4.6783 9.6887 14.6333 13.3482 15.3037 14.0186 14.9964 5.9674 4.9889 12.3147 4.6783 6.3758 3.732 7.5763 11.3369 8.0405 12.6221 3.732 5.2619 10.6665 9.0183 11.9517 2.866 10.9739 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 6.6436 11.1463 8.2738 7.5153 13.2283 5.8819 4.8709 2.866 9.4981 12.1422 10.5582 2.866 1.4631 1.4631 2.0328 1.3624 2.7033 0.6669 -1.6931 -0.7255 2.7748 -0.3063 -1.7833 -3.8791 0.9681 2.5652 3.7264 3.3072 4.4684 4.2588 -1.1129 -1.3191 1.2909 -2.2696 -0.2 -2.5744 -1.2848 1.5005 0.4357 0.3393 -3.5744 -3.0744 0.7585 0.2261 -0.4027 -2.0744 -0.1931 -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 -2.3998 2.0904 1.0102 0.7652 0.2093 -3.0744 -4.4684 -1.4544 1.5581 -0.9927 -0.6531 -4.6944 -2.2644 -3.8844 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 17 19 19 20 20 22 22 24 26 27 29 31 32 34 35 27 28 18 24 26 22 28 27 32 29 31 34 33 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 947 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 00000371E07BB800400000000000000000000000000162C000003C608000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B194200C689722C8C8071889C08E80000000200200000000000040040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]-N-[3-(1-piperidylsulfonyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4<I>R</I>)-4-(1<I>H</I>-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-<I>N</I>-(3-piperidin-1-ylsulfonylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]-N-(3-piperidinosulfonylphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N5O5S/c31-23(27-18-7-6-8-19(14-18)36(34,35)29-11-4-1-5-12-29)16-30-24(32)22(28-25(30)33)13-17-15-26-21-10-3-2-9-20(17)21/h2-3,6-10,14-15,22,26H,1,4-5,11-13,16H2,(H,27,31)(H,28,33)/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIVJMOXQTKVCBX-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.17329015 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)[C@H](NC3=O)CC4=CNC5=CC=CC=C54 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 2021.05.07 509.17329015 36 1 1 0 0 0 0 0 1 -1