16725315 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 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 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 18 18 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 27 28 28 28 29 30 30 30 32 32 33 33 34 34 34 35 35 35 36 36 37 31 35 18 22 19 22 31 38 16 17 44 13 22 43 10 19 58 31 59 29 38 64 13 14 39 40 19 41 15 17 16 20 21 42 23 24 25 26 45 27 46 47 48 49 50 51 52 53 54 55 27 56 57 29 30 32 33 34 60 61 36 62 37 63 65 66 67 38 68 69 37 70 71 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 8 12 19 41 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 5.5637 8.2816 7.2566 7.9244 4.2746 6.1851 4.6783 6.6353 5.6103 5.9209 4.5387 4.9889 5.9674 4.6783 3.732 3.732 5.2619 9.2601 6.2781 2.866 2.866 7.6138 10.2386 9.4664 9.0539 2 2 4.1815 4.8494 3.203 5.2531 4.4922 5.8279 2.5352 4.8959 5.4707 6.1385 5.2066 4.9684 4.3751 5.7748 5.8819 6.4427 4.8709 2.866 2.866 10.3665 10.8453 10.1108 8.8597 9.5942 10.073 9.6606 8.9261 8.4472 1.4631 1.4631 5.0036 6.5276 2.6767 3.4343 4.0781 6.2419 3.932 2.9966 2.1211 2.0737 4.349 4.5133 5.6633 6.7452 1.2025 -4.42 -1.9809 -2.7252 0.0458 3.1035 -5.9039 -3.882 -1.4428 -0.4923 3.6416 -3.3439 -3.1377 -4.2944 -4.5991 -5.5991 -5.0991 -4.2138 -2.1871 -4.0991 -6.0991 -3.6757 -4.0076 -5.1923 -3.2353 -4.5991 -5.5991 5.3364 4.5922 5.1302 0.252 6.287 4.7984 5.8745 1.9468 6.4932 5.7489 2.8973 -2.7242 -3.2565 -3.727 -5.0991 -4.4713 -6.4932 -3.4791 -6.7191 -4.6143 -3.8798 -3.4009 -5.3202 -5.799 -5.0645 -3.1075 -2.6286 -3.3632 -4.2891 -5.9091 -1.5707 -0.3645 4.8026 4.555 6.7484 4.3369 3.5138 6.2886 6.336 5.4605 2.2388 1.4589 7.0825 5.8767 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 13 14 14 15 15 16 20 21 26 28 28 29 32 33 36 16 17 8 15 17 16 20 21 26 27 27 29 32 33 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 835 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80040000000000000000000000000016000000030600000000000005801F400001E04180000000C6CC5DE04BEC8F2EB9408A80335775C008280207102321AF9A1B864990860F2C091B19C2008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(1S)-2-[2-[2-(2-ethylanilino)-2-oxo-ethyl]sulfanylcarbonylhydrazino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[[[2-(2-ethylanilino)-2-oxoethyl]thio]-oxomethyl]hydrazo]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-[(2<I>S</I>)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(2S)-1-[2-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-[N'-[[2-(2-ethylanilino)-2-keto-ethyl]thio]carbonylhydrazino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTIWAYTTYNFEKL-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.22024034 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.22024034 38 1 1 0 0 0 0 0 1 -1