22012400 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 8 8 8 8 8 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 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 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 27 27 28 29 30 30 31 31 32 32 33 11 47 17 18 56 26 61 26 17 19 48 28 29 58 9 10 11 34 12 35 36 13 37 38 15 39 14 40 41 14 42 43 44 45 16 17 46 18 20 22 21 26 49 23 50 24 51 52 25 53 25 54 27 28 55 29 30 57 31 32 59 33 60 33 62 63 1 1 2 1 1 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 11 1 8 15 39 3 1 15 11 16 17 46 3 1 19 6 21 26 49 3 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 5.9209 7.9244 8.903 7.6138 6.3246 6.2781 4.6783 7.2101 8.1886 6.5422 6.8994 8.4993 6.8529 7.8314 7.5673 8.5458 7.2566 9.2136 5.9674 8.8564 4.9889 10.1921 9.8349 4.6783 10.5028 6.6353 3.732 5.2619 3.732 2.866 2.866 2 2 7.6242 8.2092 8.8024 5.9953 6.1597 6.4854 9.0462 8.8818 6.8323 6.2391 8.3578 7.6002 6.9606 5.5069 5.864 5.5534 8.4424 4.9684 4.3751 10.6062 10.0276 11.1095 9.317 5.8819 4.8709 2.866 2.866 8.0279 1.4631 1.4631 1.4715 -0.7614 -0.5551 -1.7119 -2.8686 -0.2233 -3.94 2.6283 2.8345 3.3726 1.6778 3.785 4.3231 4.5293 0.9335 1.1397 -0.0171 0.3954 -1.1738 2.0902 -1.38 0.6016 2.2964 -2.3305 1.5521 -1.9181 -2.6353 -3.1353 -3.6353 -2.1353 -4.1353 -2.6353 -3.6353 2.1668 2.2148 2.7472 3.6646 2.8847 2.1392 3.493 4.2729 4.9428 4.4104 4.857 5.1046 0.8056 1.933 0.2382 -0.7123 2.5517 -0.7604 -1.2927 0.1401 2.8857 1.68 -1.0166 -3.1353 -4.5293 -1.5153 -4.7553 -2.1734 -2.3253 -3.9453 8 8 3 3 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 7 7 11 15 16 16 18 19 20 22 23 24 24 27 27 29 30 31 32 28 29 1 17 18 20 22 21 23 25 25 27 28 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 667 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003060C000000000005801F400001E00100800000D3CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A36F6C295B384700866F611D8D807FAD9F28E80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-2-(2-hydroxyphenyl)-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30N2O5/c29-22-13-7-5-11-19(22)23(24(30)16-8-2-1-3-9-16)25(31)28-21(26(32)33)14-17-15-27-20-12-6-4-10-18(17)20/h4-7,10-13,15-16,21,23-24,27,29-30H,1-3,8-9,14H2,(H,28,31)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUQMQUAPSBGISW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.21547206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.21547206 33 3 0 3 0 0 0 0 1 -1