67675857 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 8 8 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 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 34 35 36 36 37 15 20 60 20 22 32 63 35 64 10 21 22 11 15 44 18 19 46 13 15 38 12 20 39 14 40 41 17 42 43 16 19 18 23 25 26 24 45 47 48 49 27 28 50 29 51 30 52 31 53 32 33 29 54 55 34 56 34 57 36 35 58 59 37 37 61 62 2 1 1 2 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 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 10 7 15 13 38 2 1 11 8 12 20 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 63 64 7.9244 7.6138 6.3246 8.903 10.5493 11.792 8.5458 6.2781 4.6783 7.5673 5.9674 4.9889 6.8994 4.6783 7.2566 3.732 7.2101 3.732 5.2619 6.6353 8.8564 9.2136 2.866 2.866 6.5422 8.1886 10.1921 2 2 6.8529 8.4993 10.86 10.5028 7.8314 11.4813 11.8385 12.1491 7.9813 5.5534 4.9684 4.3751 6.3525 6.5169 5.864 5.8819 4.8709 9.4458 9.049 8.2671 2.866 2.866 5.9356 8.6027 1.4631 1.4631 6.4388 9.1059 10.0887 8.024 8.0279 12.2525 12.7558 10.9634 12.3986 -0.7614 -1.7119 -2.8686 -0.5551 -1.0932 2.7089 1.1397 -0.2233 -3.94 0.9335 -1.1738 -1.38 1.6778 -2.3305 -0.0171 -2.6353 2.6283 -3.6353 -3.1353 -1.9181 2.0902 0.3954 -2.1353 -4.1353 3.3726 2.8345 0.6016 -2.6353 -3.6353 4.3231 3.785 -0.1427 1.5521 4.5293 1.7583 0.0635 1.014 0.472 -0.7123 -0.7604 -1.2927 1.9698 1.1899 0.2382 -3.1353 -4.5293 1.8976 2.6795 2.2828 -1.5153 -4.7553 3.2447 2.373 -2.3253 -3.9453 4.7846 3.9129 2.0136 5.1186 -2.1734 -0.398 1.1419 -1.5547 2.8367 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 14 16 16 17 17 18 23 24 25 26 27 27 28 30 31 32 33 35 36 18 19 7 8 16 19 18 23 25 26 24 28 29 30 31 32 33 29 34 34 36 35 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 803 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043ECEF3C99200A80335F75C0082802035222008D9A1BE6CD80A66F6C295B394714866F611D8D987FAD9F28E81000100000A00000200020000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methyl-amino]-3-phenyl-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-[[(2R)-2-[[(2,5-dihydroxyphenyl)-oxomethyl]-methylamino]-1-oxo-3-phenylpropyl]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<I>R</I>)-2-[(2,5-dihydroxybenzoyl)-methylamino]-3-phenylpropanoyl]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-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methylamino]-3-phenylpropanoyl]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-[[(2R)-2-[[2,5-bis(oxidanyl)phenyl]carbonyl-methyl-amino]-3-phenyl-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-[[(2R)-2-[gentisoyl(methyl)amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H27N3O6/c1-31(27(35)21-15-19(32)11-12-25(21)33)24(13-17-7-3-2-4-8-17)26(34)30-23(28(36)37)14-18-16-29-22-10-6-5-9-20(18)22/h2-12,15-16,23-24,29,32-33H,13-14H2,1H3,(H,30,34)(H,36,37)/t23-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KACNGAKWLAPWBQ-BJKOFHAPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.18998559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H27N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C4=C(C=CC(=C4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN([C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C4=C(C=CC(=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.18998559 37 2 2 0 0 0 0 0 1 -1