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1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 9 1 8 14 44 3 1 14 9 16 17 53 3 1 20 6 21 25 62 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 70 71 72 73 74 75 76 77 78 79 80 81 82 9.2136 7.9244 6.5422 7.6138 6.3246 6.2781 4.6783 8.8564 8.5458 9.8349 8.1886 10.1456 8.4993 7.5673 9.4778 6.8994 7.2566 5.9209 5.2531 5.9674 4.9889 5.5637 4.2746 4.6783 6.6353 3.732 4.8959 3.6067 5.2619 3.9174 3.732 2.866 6.8529 2.866 2 2 6.1851 5.2066 6.4957 4.5387 5.8279 4.8494 9.2705 8.3532 9.8555 10.4488 7.6417 7.806 10.6925 10.5282 8.4787 7.8854 6.9606 10.0041 9.2465 7.4258 6.6682 9.8203 5.3946 6.1522 5.864 5.5534 4.9684 4.3751 4.082 5.0885 3 5.8819 3.5033 4.8709 2.866 8.0279 7.3998 7.2355 2.866 1.4631 1.4631 5.014 7.1024 3.932 6.0205 4.4353 -0.7211 -1.8778 2.2561 -2.8283 -3.9851 -1.3397 -5.0564 0.9737 0.0232 1.18 1.718 2.1305 2.6686 -0.183 2.8748 0.5613 -1.1335 0.3551 1.0994 -2.2902 -2.4965 2.0499 0.8932 -3.447 -3.0346 -3.7517 2.7942 1.6375 -4.2517 2.588 -4.7517 -3.2517 3.2066 -5.2517 -3.7517 -4.7517 3.951 3.7447 4.9015 4.489 5.6458 5.4396 0.5123 -0.5661 0.5603 1.0926 2.0101 1.2301 1.8385 2.6184 3.2882 2.7559 -0.3108 3.2024 3.45 0.889 1.1366 -0.5932 0.0275 -0.2202 -0.8783 -1.8288 -1.8768 -2.4091 0.3039 3.3835 1.5096 -4.2517 3.0495 -5.6458 -2.6317 -3.2898 2.9146 3.6946 -5.8717 -3.4417 -5.0617 3.1554 5.0293 4.3612 6.2351 5.901 8 8 3 3 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 14 19 19 20 22 23 24 24 26 26 27 28 31 32 34 35 37 37 38 39 40 41 29 31 1 16 22 23 6 27 28 26 29 31 32 30 30 34 35 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C180000000005801F400001E00100800000D3CE19E063CCEF2C99600A80335F75C0082882031222008D9A1BE6C980E36F6C4B1BB867828E6F611D8E80798D9F28E80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[4-(2-benzyloxyphenyl)-2-[cyclohexyl(hydroxy)methyl]butanoyl]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-[[2-[cyclohexyl(hydroxy)methyl]-1-oxo-4-(2-phenylmethoxyphenyl)butyl]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-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]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-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]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-[[2-[cyclohexyl(oxidanyl)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]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-[[4-(2-benzoxyphenyl)-2-[cyclohexyl(hydroxy)methyl]butanoyl]amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H40N2O5/c38-33(26-14-5-2-6-15-26)29(20-19-25-13-7-10-18-32(25)42-23-24-11-3-1-4-12-24)34(39)37-31(35(40)41)21-27-22-36-30-17-9-8-16-28(27)30/h1,3-4,7-13,16-18,22,26,29,31,33,36,38H,2,5-6,14-15,19-21,23H2,(H,37,39)(H,40,41)/t29?,31-,33?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFPNPGQIAODIGJ-KHKHLKIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.29372238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H40N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C(CCC2=CC=CC=C2OCC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C(CCC2=CC=CC=C2OCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)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 2021.05.07 568.29372238 42 3 1 2 0 0 0 0 1 -1