5464104 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 83 84 85 86 8 8 8 8 8 8 8 7 7 7 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 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 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 22 22 22 24 24 24 25 25 25 26 26 26 28 28 28 29 29 30 30 31 31 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 41 41 42 42 44 44 45 45 17 20 23 27 32 43 85 46 86 14 20 51 16 17 54 19 23 58 18 27 59 24 70 71 32 81 82 15 17 47 21 48 49 23 25 50 20 28 52 22 32 53 30 31 29 55 56 26 27 57 60 61 62 33 63 64 65 66 67 36 37 34 68 35 69 39 40 38 72 38 73 41 74 42 75 76 44 77 45 78 43 79 43 80 46 83 46 84 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 14 8 15 17 47 1 1 16 9 23 25 50 1 1 18 11 20 28 52 1 1 19 10 22 32 53 1 1 24 12 26 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 7.1962 7.1962 6.3301 6.3301 8.9282 7.1962 11.5263 5.4641 6.3301 8.0622 7.1962 8.9282 9.7942 5.4641 4.5981 7.1962 6.3301 6.3301 8.0622 6.3301 3.732 7.1962 7.1962 8.0622 8.0622 8.0622 7.1962 5.4641 7.1962 3.732 2.866 8.9282 8.9282 2.866 2 6.3301 8.0622 2 9.7942 8.9282 6.3301 8.0622 7.1962 10.6603 9.7942 10.6603 6.001 4.1996 4.9966 6.6592 4.9272 6.8671 7.5252 5.7932 6.9841 6.5856 8.0622 8.5991 7.7331 8.3722 8.5991 7.7522 7.8501 7.4516 5.7741 4.9272 5.1541 4.269 2.866 8.9282 9.4651 2.866 1.4631 5.7932 8.5991 1.4631 9.7942 8.3913 5.7932 8.5991 10.3312 9.7942 11.1972 9.7942 6.6592 11.5263 0.595 1.595 -2.905 5.095 -5.405 -8.405 8.095 1.595 -0.905 -2.905 3.595 4.595 -3.905 0.595 0.095 -1.405 0.095 3.095 -3.905 2.095 0.595 -4.405 -2.405 5.095 -0.905 6.095 4.595 3.595 -5.405 1.595 0.095 -4.405 6.595 2.095 0.595 -5.905 -5.905 1.595 6.095 7.595 -6.905 -6.905 -7.405 6.595 8.095 7.595 0.905 -0.3799 -0.3799 -1.715 1.905 2.785 -3.595 -1.215 -3.8224 -4.5127 4.475 -2.595 3.285 -1.4419 -0.595 -0.3681 6.6776 5.9873 4.1319 3.905 3.0581 1.905 -0.525 3.975 4.905 2.715 0.285 -5.595 -5.595 1.905 5.475 7.905 -7.215 -7.215 -4.215 -3.285 6.285 8.715 -8.715 8.715 6 6 5 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 16 18 19 21 21 24 29 29 30 31 33 33 34 35 36 37 39 40 41 42 44 45 8 9 11 10 30 31 12 36 37 34 35 39 40 38 38 41 42 44 45 43 43 46 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000003060C0000000000000015000001E00100800000C2CC19804320682C002008802215210000200002020000888818E088808663282913394700024D61188980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1R)-2-[[(1S)-2-[[(1R)-2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-<I>N</I>-[(2<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>R</I>)-1-[[(2<I>S</I>)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1R)-2-[[(1S)-2-[[(1R)-2-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-3-(4-hydroxyphenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20-,26+,27+,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDRHVZLDLNGKLM-FLVVDCEDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 632.29584764 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H40N6O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 632.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 226 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 632.29584764 46 5 5 0 0 0 0 0 1 -1