23585940 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 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 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 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 23 24 24 25 25 25 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 13 16 21 73 26 37 78 38 79 10 16 43 13 15 46 14 26 57 11 13 39 12 40 41 17 18 42 16 19 44 20 21 45 47 48 49 50 51 52 22 53 54 24 55 56 58 59 27 28 25 26 60 61 31 32 29 30 62 33 69 34 70 63 64 65 66 67 68 35 71 36 72 37 74 37 75 38 76 38 77 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 10 7 11 13 39 1 1 14 9 19 16 44 2 1 15 8 20 21 45 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 8.5991 11.1972 6.001 12.0632 9.4651 2.5369 9.4651 7.7331 11.1972 9.4651 10.3312 10.3312 8.5991 10.3312 6.8671 10.3312 11.1972 9.4651 9.4651 6.001 6.8671 9.4651 12.9292 5.135 13.7953 12.0632 10.3312 8.5991 14.6613 13.7953 4.269 5.135 10.3312 8.5991 3.403 4.269 9.4651 3.403 10.0021 10.5432 10.9417 10.8681 8.9282 10.8681 7.404 7.7331 11.5072 11.7341 10.8872 9.7751 8.9282 9.1551 9.2531 8.8546 5.6025 6.3996 11.1972 7.4776 7.0791 12.5307 13.3278 14.3322 14.3513 15.1982 14.9713 14.4153 13.7953 13.1753 10.8681 8.0622 4.269 5.672 6.001 10.8681 8.0622 2.866 4.269 8.9282 2 3.845 1.345 4.345 0.845 -4.655 4.345 1.345 2.345 -0.655 2.345 2.845 3.845 2.845 -0.155 2.845 0.845 4.345 4.345 -0.655 2.345 3.845 -1.655 -0.655 2.845 -0.155 -0.155 -2.155 -2.155 -0.655 0.845 2.345 3.845 -3.155 -3.155 2.845 4.345 -3.655 3.845 2.035 2.2624 2.9527 3.535 1.035 0.155 3.155 1.725 3.8081 4.655 4.8819 4.8819 4.655 3.8081 -0.0724 -0.7627 1.87 1.87 -1.275 3.7373 4.4276 -1.13 -1.13 0.155 -1.1919 -0.965 -0.1181 0.845 1.465 0.845 -1.845 -1.845 1.725 4.155 4.965 -3.465 -3.465 2.535 4.965 -4.965 4.035 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 14 15 22 22 24 24 27 28 31 32 33 34 35 36 7 9 8 27 28 31 32 33 34 35 36 37 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800000000000000000000000000000000000000306000000000000000014000001E00100800000D2CE19806320682C002008802215210000200002020000888818E08880A763282913394700024D61198980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-[(1S)-1-(hydroxymethyl)-2-(4-hydroxyphenyl)ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(3-methyl-1-oxobutyl)amino]-1-oxopropyl]amino]-4-methylpentanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-4-methylpentanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-4-methylpentanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-N-[(2S)-1-(4-hydroxyphenyl)-3-oxidanyl-propan-2-yl]-4-methyl-pentanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-[(1S)-2-hydroxy-1-(4-hydroxybenzyl)ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(isovalerylamino)propanoyl]amino]-4-methyl-valeramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H41N3O6/c1-18(2)13-25(28(37)30-22(17-33)15-20-5-9-23(34)10-6-20)32-29(38)26(31-27(36)14-19(3)4)16-21-7-11-24(35)12-8-21/h5-12,18-19,22,25-26,33-35H,13-17H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)/t22-,25-,26-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OLPHZEDMFNLEAJ-HRNNMHKYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.29953604 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H41N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.29953604 38 3 3 0 0 0 0 0 1 -1