70249484 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 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 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 19 19 19 20 21 21 21 22 22 23 23 25 25 26 26 27 27 28 29 30 31 31 32 32 33 33 33 34 34 35 9 51 17 20 33 24 64 24 17 19 52 29 30 61 9 10 11 36 15 37 12 38 39 13 40 41 14 42 43 14 44 45 46 47 16 17 48 18 49 50 20 22 21 24 53 25 23 54 55 26 56 27 29 28 57 28 58 30 31 59 60 32 34 62 35 63 65 66 67 35 68 69 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 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 9 1 8 15 37 3 1 15 9 16 17 48 3 1 19 6 21 24 53 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 5.9209 7.9244 10.5028 7.6138 6.3246 6.2781 4.6783 7.2101 6.8994 6.5422 8.1886 6.8529 8.4993 7.8314 7.5673 8.5458 7.2566 9.2136 5.9674 10.1921 4.9889 8.903 4.6783 6.6353 10.86 9.5708 3.732 10.5493 5.2619 3.732 2.866 2.866 11.4813 2 2 7.6242 6.4854 5.9953 6.1597 8.2092 8.8024 6.8323 6.2391 9.0462 8.8818 8.3578 7.6002 6.9606 9.0721 8.3145 5.5069 5.864 5.5534 4.9684 4.3751 8.2963 11.4666 9.3782 10.9634 5.8819 4.8709 2.866 2.866 8.0279 11.6091 12.088 11.3534 1.4631 1.4631 1.4715 -0.7614 1.5521 -1.7119 -2.8686 -0.2233 -3.94 2.6283 1.6778 3.3726 2.8345 4.3231 3.785 4.5293 0.9335 1.1397 -0.0171 0.3954 -1.1738 0.6016 -1.38 -0.5551 -2.3305 -1.9181 -0.1427 -1.2994 -2.6353 -1.0932 -3.1353 -3.6353 -2.1353 -4.1353 1.7583 -2.6353 -3.6353 2.1668 2.1392 3.6646 2.8847 2.2148 2.7472 4.9428 4.4104 3.493 4.2729 4.857 5.1046 0.8056 1.4673 1.7149 1.933 0.2382 -0.7123 -0.7604 -1.2927 -0.683 -0.0148 -1.8888 -1.5547 -3.1353 -4.5293 -1.5153 -4.7553 -2.1734 1.1517 1.8862 2.365 -2.3253 -3.9453 8 8 3 3 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 15 18 18 19 20 22 23 23 25 26 27 27 30 31 32 34 29 30 1 16 20 22 6 25 26 27 29 28 28 30 31 32 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001600000003060C000000000005801F400001E00100800000D3CE19E063ECEF2C99600A80335F75C0082882031222008D9A1BE6C980E36F6C4B1BB84702866F611D8E80798FDFECE80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]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 (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]-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<I>S</I>)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]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 (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-cyclohexyl-2-[(2-methoxyphenyl)methyl]-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 (2S)-2-[(3-cyclohexyl-3-hydroxy-2-o-anisyl-propanoyl)amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N2O5/c1-35-25-14-8-5-11-19(25)15-22(26(31)18-9-3-2-4-10-18)27(32)30-24(28(33)34)16-20-17-29-23-13-7-6-12-21(20)23/h5-8,11-14,17-18,22,24,26,29,31H,2-4,9-10,15-16H2,1H3,(H,30,32)(H,33,34)/t22?,24-,26?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDXZHFWJDYQBPO-NEQFMPMPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.24677219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.24677219 35 3 1 2 0 0 0 0 1 -1