70453179 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 8 8 8 8 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 17 17 18 21 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 15 19 20 30 54 12 15 37 16 18 39 19 20 44 9 45 46 10 15 31 17 32 33 13 14 18 19 21 34 16 22 20 35 36 23 24 25 38 40 41 42 26 43 27 47 28 48 29 49 27 50 51 30 52 30 53 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 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 9 8 10 15 31 1 1 12 5 19 21 34 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 8.1886 7.9244 6.6353 14.0596 8.5458 4.6783 6.2781 10.5028 9.8349 10.1456 4.6783 7.5673 3.732 4.9889 8.8564 3.732 11.1241 5.2619 7.2566 5.9674 6.8994 2.866 2.866 11.4348 11.792 2 2 12.4133 12.7705 13.0811 9.6423 10.125 9.5318 7.9813 4.9684 4.3751 8.9598 5.8819 4.8709 7.3609 6.4854 6.438 2.866 5.864 10.3102 11.1095 2.866 11.0207 11.5993 1.4631 1.4631 12.6059 13.1845 14.2522 2.7686 -0.8273 -1.984 4.0059 1.0738 -4.0059 -0.2892 1.4862 2.2305 3.181 -2.3964 0.8676 -2.7012 -1.4459 2.0243 -3.7012 3.3872 -3.2012 -0.083 -1.2397 1.6119 -2.2012 -4.2012 4.3378 2.643 -2.7012 -3.7012 4.544 2.8492 3.7997 1.6412 3.8007 3.2684 0.4061 -0.8263 -1.3586 0.6123 -3.2012 -4.5952 2.0259 2.0733 1.1978 -1.5812 0.1723 0.8969 1.6141 -4.8212 4.7992 2.0536 -2.3912 -4.0112 5.1333 2.3877 4.5952 8 8 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 11 11 12 13 13 16 17 17 22 23 24 25 26 28 29 16 18 8 13 18 5 16 22 23 24 25 26 27 28 29 27 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CC19E043EC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C295B394700864D631C8D8079CC9E09EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-1-methyl-2-oxo-ethyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]-1-oxopropan-2-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)-<I>N</I>-[(2<I>R</I>)-1-[[2-(1<I>H</I>-indol-3-yl)acetyl]amino]-1-oxopropan-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(1H-indol-3-yl)acetyl]amino]-1-oxopropan-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-(4-hydroxyphenyl)-N-[(2R)-1-[2-(1H-indol-3-yl)ethanoylamino]-1-oxidanylidene-propan-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-keto-1-methyl-ethyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N4O4/c1-13(25-22(30)18(23)10-14-6-8-16(27)9-7-14)21(29)26-20(28)11-15-12-24-19-5-3-2-4-17(15)19/h2-9,12-13,18,24,27H,10-11,23H2,1H3,(H,25,30)(H,26,28,29)/t13-,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUBIWHYJIULGOM-ACJLOTCBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.17975526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(=O)CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)NC(=O)CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.17975526 30 2 2 0 0 0 0 0 1 -1