25339024 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 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 23 23 23 24 24 25 25 26 27 28 28 29 30 32 32 33 33 34 34 35 2 3 7 18 20 22 31 12 13 20 22 23 16 22 47 26 27 53 28 31 57 14 36 37 15 38 39 15 40 41 42 43 17 20 44 19 45 46 24 25 21 27 26 32 31 48 49 29 50 30 51 33 52 29 30 54 55 34 56 35 58 35 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 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 16 9 20 17 44 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 13.5999 13.8095 13.3903 5.8772 8.4892 9.3257 14.5776 7.3701 6.7094 4.6783 9.6887 14.9828 15.3219 15.9775 16.1871 5.9674 4.9889 12.6221 4.6783 6.3758 3.732 7.5763 8.0405 12.3147 11.9517 3.732 5.2619 10.6665 11.3369 10.9739 9.0183 2.866 2.866 2 2 14.3928 15.1107 15.6872 14.8619 15.9764 16.594 16.7764 16.4403 5.8059 4.9684 4.3751 6.6436 8.2738 7.5153 12.7304 12.1422 5.8819 4.8709 11.1463 10.5582 2.866 9.4981 2.866 1.4631 1.4631 1.5848 2.5626 0.607 2.122 -0.2379 0.7297 1.3752 1.1489 -0.3281 -2.4239 2.4232 0.461 2.0431 0.5638 1.5416 0.3423 0.1361 1.7944 -0.8144 1.2551 -1.1192 0.1704 1.8909 2.746 1.0525 -2.1192 -1.6192 2.2136 2.9556 1.2621 1.6813 -0.6192 -2.6192 -1.1192 -2.1192 0.2704 -0.1457 2.544 2.4587 -0.0562 0.4979 1.349 2.1075 -0.2563 0.7557 0.2234 -0.9446 2.4653 2.2203 3.2061 0.4625 -1.6192 -3.0132 3.5456 0.802 0.0008 3.0132 -3.2392 -0.8092 -2.4292 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 16 18 18 19 19 21 21 24 25 26 28 28 32 33 34 26 27 17 24 25 21 27 26 32 29 30 33 29 30 34 35 35 0 Compound Canonicalized 5 2019.01.04 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 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 00000371E07BB800400000000000000000000000000162C5800030600000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B1942008689722C8C8071889C08E80040000000200000008000000040000000000000000 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-(4-pyrrolidin-1-ylsulfonylphenyl)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-[4-(1-pyrrolidinylsulfonyl)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>-(4-pyrrolidin-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-(4-pyrrolidin-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-(4-pyrrolidin-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-(4-pyrrolidinosulfonylphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N5O5S/c30-22(26-17-7-9-18(10-8-17)35(33,34)28-11-3-4-12-28)15-29-23(31)21(27-24(29)32)13-16-14-25-20-6-2-1-5-19(16)20/h1-2,5-10,14,21,25H,3-4,11-13,15H2,(H,26,30)(H,27,32)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXWCLMOYEPXWAL-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 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 C1CCN(C1)S(=O)(=O)C2=CC=C(C=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(C1)S(=O)(=O)C2=CC=C(C=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 2021.05.07 495.15764009 35 1 1 0 0 0 0 0 1 -1