70617527 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 17 8 8 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 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 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 19 20 21 21 21 23 23 24 24 25 25 26 26 28 28 29 30 30 31 31 32 32 33 33 35 35 35 64 18 23 57 22 27 35 27 34 63 15 18 41 17 22 45 19 20 46 13 50 51 13 14 36 37 18 38 16 20 22 23 39 19 24 21 27 40 26 42 25 43 44 47 48 28 49 30 31 29 52 29 53 54 32 55 33 56 34 58 34 59 60 61 62 1 2 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 13 11 12 18 38 1 1 15 8 23 22 39 2 1 17 9 21 27 40 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 5.8946 4.1472 5.747 7.7506 10.0182 8.7291 12.5966 5.7935 7.3934 3.2152 5.1722 3.5259 4.5044 3.2152 6.1042 2.269 8.3719 4.815 2.269 3.7988 8.6825 7.0827 5.4364 1.403 9.661 1.403 9.0397 0.5369 0.5369 9.9717 10.3289 10.9502 11.3074 11.6181 10.6861 3.5053 2.912 4.3118 6.5183 8.1793 6.2076 4.4188 8.662 8.0687 6.9793 3.4078 4.8894 5.0538 1.403 5.7789 4.9796 1.403 0 0 9.5576 10.1363 5.333 11.1428 11.7215 10.2246 11.1001 11.1475 12.7892 6.8946 0 7.7746 9.8819 7.649 9.012 7.8552 11.3254 7.2366 9.3438 3.3136 5.3355 5.8736 6.0798 4.9231 8.1871 4.6184 9.55 7.0304 3.6184 4.1184 10.5006 8.3933 8.9314 5.1184 10.7068 3.1184 8.8057 4.6184 3.6184 11.6573 9.9625 11.8635 10.1687 11.1192 8.2677 6.4933 5.961 5.4905 7.7256 8.9607 6.7751 4.1184 11.1202 10.5879 9.8053 2.7243 9.2234 8.4435 5.7384 5.4634 4.7462 2.4984 4.9284 3.3084 12.1188 9.3732 10.3434 12.4528 9.7072 7.8536 7.8062 8.6817 11.9148 0 8 8 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 10 10 13 14 14 15 16 16 17 19 24 25 25 26 28 30 31 32 33 19 20 11 16 20 8 19 24 9 26 28 30 31 29 29 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB80004000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063ECEF2C99600A80335F75C0082802031222008D9A1BE6C980A76F6C291B395700866F611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N4O6.ClH/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19;/h2-9,12,18,20-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31);1H/t18-,20-,21-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUICYBKSTSZAMZ-PSLBYKFTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.1775624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N.Cl 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 2021.05.07 504.1775624 35 3 3 0 0 0 0 0 2 -1