18664816 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 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 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 19 20 20 20 22 22 23 23 24 24 25 25 27 27 28 29 29 30 30 31 31 32 32 34 34 34 17 22 56 21 26 34 26 33 62 14 17 40 16 21 44 18 19 45 12 49 50 12 13 35 36 17 37 15 19 21 22 38 18 23 20 26 39 25 43 24 41 42 46 47 27 48 29 30 28 51 28 52 53 31 54 32 55 33 57 33 58 59 60 61 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 12 10 11 17 37 1 1 14 7 22 21 38 2 1 16 8 20 26 39 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 5.6103 7.2101 9.2136 11.4813 10.1921 14.0596 7.2566 8.8564 4.6783 6.6353 4.9889 5.9674 4.6783 7.5673 3.732 9.8349 6.2781 3.732 5.2619 10.1456 8.5458 6.8994 2.866 11.1241 2.866 10.5028 2 2 11.4348 11.792 12.4133 12.7705 13.0811 12.1491 4.9684 4.3751 5.7748 6.9606 9.6423 7.6707 10.125 9.5318 5.8819 8.4424 4.8709 6.3525 6.5169 2.866 7.242 6.4427 2.866 1.4631 1.4631 11.0207 11.5993 6.796 12.6059 13.1845 11.6877 12.5632 12.6106 14.2522 0.4551 2.5624 0.3295 1.6924 0.5357 4.0059 -0.083 2.0243 -4.0059 -1.984 -1.4459 -1.2397 -2.3964 0.8676 -2.7012 2.2305 -0.2892 -3.7012 -3.2012 3.181 1.0738 1.6119 -2.2012 3.3872 -4.2012 1.4862 -2.7012 -3.7012 4.3378 2.643 4.544 2.8492 3.7997 0.9481 -0.8263 -1.3586 -1.829 0.7397 1.6412 -0.5444 3.8007 3.2684 -3.2012 2.4858 -4.5952 1.9039 1.124 -1.5812 -1.8562 -2.5733 -4.8212 -2.3912 -4.0112 4.7992 2.0536 3.0238 5.1333 2.3877 0.5341 0.4867 1.3622 4.5952 8 8 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 9 9 12 13 13 14 15 15 16 18 23 24 24 25 27 29 30 31 32 18 19 10 15 19 7 18 23 8 25 27 29 30 28 28 31 32 33 33 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 6 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 00000371E07BB80000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063ECEF2C99600A80335F75C0082802031222008D9A1BE6C980A76F6C291B395700866F611D8D80798C9E08EA0000000000200004000000000040000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N4O6/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)/t18-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDIMQSIQMCXFBG-JBACZVJFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.20088463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 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 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 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 2021.05.07 468.20088463 34 3 3 0 0 0 0 0 1 -1