20689569 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 8 8 8 8 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 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 24 25 26 26 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 37 38 38 39 12 15 27 65 27 31 8 11 13 13 17 23 26 60 9 12 40 10 41 42 11 43 44 45 46 47 48 14 16 49 18 19 21 50 21 51 24 52 25 53 22 24 25 56 23 54 55 27 57 58 59 28 29 30 31 32 61 33 62 34 33 63 64 35 36 37 66 38 67 39 68 39 69 70 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 8 5 9 12 40 1 1 23 7 22 27 57 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 10.6603 8.9282 8.0622 4.5981 11.6308 9.9366 6.3301 11.5263 12.4398 13.109 12.609 10.6603 10.8877 11.0956 9.7942 10.3524 9.1935 8.9282 9.7942 8.0622 9.4014 7.1962 7.1962 8.0622 8.9282 6.3301 8.0622 5.4641 7.1962 5.4641 4.5981 7.1962 6.3301 3.732 2.866 3.732 2 2.866 2 11.0063 12.1298 12.9414 13.5238 13.6105 13.1754 12.4174 10.4482 10.0497 11.6852 10.4813 8.6038 8.9282 10.3312 6.9841 6.5856 8.9406 6.6592 7.5252 8.9282 5.7932 7.7331 4.9272 7.7331 6.3301 9.4651 2.866 4.269 1.4631 2.866 1.4631 0.8445 -2.1555 -3.6555 -2.6555 3.3391 3.6992 -2.6555 2.3445 1.9378 2.6809 3.547 1.8445 4.0082 4.9863 0.3445 5.6555 4.3683 0.8445 -0.6555 -0.6555 5.3464 -1.1555 -2.1555 0.3445 -1.1555 -3.6555 -2.6555 -4.1555 -4.1555 -5.1555 -3.6555 -5.1555 -5.6555 -4.1555 -3.6555 -5.1555 -4.1555 -5.6555 -5.1555 2.6822 1.4009 1.5734 2.2202 3.0454 3.7991 4.1366 2.4271 1.7369 5.1779 6.2619 4.1767 1.4645 -0.9655 -0.5729 -1.2631 5.7613 -1.8455 0.6545 -1.7755 -2.3455 -3.8455 -5.4655 -5.4655 -6.2755 -2.4655 -3.0355 -5.4655 -3.8455 -6.2755 -5.4655 8 8 5 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 13 14 15 15 16 17 18 19 20 20 23 26 26 28 29 30 32 34 34 35 36 37 38 13 17 12 14 16 18 19 21 21 24 25 24 25 7 28 29 30 32 33 33 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 779 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 2 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 00000371E07F38000000000000000000000000000001600000003C60C100000000000001D400001E00100800000C2CE19A063DFE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798D8E28E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridyl)pyrrolidin-2-yl]methoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridinyl)-2-pyrrolidinyl]methoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-(2-benzoylanilino)-3-[4-[[(2<I>S</I>)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(phenylcarbonyl)phenyl]amino]-3-[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridyl)pyrrolidin-2-yl]methoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H31N3O4/c36-31(24-9-2-1-3-10-24)27-12-4-5-13-28(27)34-29(32(37)38)21-23-15-17-26(18-16-23)39-22-25-11-8-20-35(25)30-14-6-7-19-33-30/h1-7,9-10,12-19,25,29,34H,8,11,20-22H2,(H,37,38)/t25-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPNUQRSDVQEKFG-SVEHJYQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)CC(C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H](N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)C[C@@H](C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.23145648 39 2 2 0 0 0 0 0 1 -1