71305067 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 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 1 1 1 1 1 1 1 1 1 1 2 3 4 5 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 17 17 19 20 20 22 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 31 31 31 32 32 33 33 34 34 34 34 35 35 35 37 37 37 38 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 49 50 50 50 51 51 52 52 53 53 54 54 55 55 56 14 63 18 21 23 30 36 48 50 18 19 60 17 23 62 21 28 68 25 30 70 27 36 78 43 98 99 15 16 18 17 57 58 19 20 21 59 22 24 61 26 64 25 26 65 29 66 67 30 31 69 32 71 72 73 74 75 33 76 77 39 40 41 42 35 36 79 80 37 81 82 38 83 84 43 85 86 46 87 47 88 44 89 45 90 91 92 48 93 48 94 49 95 49 96 97 51 100 101 52 53 54 102 55 103 56 104 56 105 106 1 1 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 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 1 16 15 18 2 1 17 9 15 21 59 1 1 25 11 29 23 66 2 1 27 12 31 30 69 2 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 4.3709 6.2619 3.6626 7.2112 9.5385 10.3485 7.1988 4.6783 6.1955 4.3698 7.8156 9.3328 15.4143 4.6783 5.4883 3.732 5.3855 5.2619 3.732 2.866 4.4727 2.866 7.1084 2 7.9184 2 8.5228 3.457 8.8312 8.6256 7.61 3.3542 7.5072 11.0557 11.9686 10.2457 12.7786 13.6914 4.1642 2.4414 6.5943 8.3172 14.5015 6.4915 8.2144 4.0614 2.3386 7.3016 3.1486 6.2859 6.1831 6.9931 5.2703 6.8903 5.1675 5.9775 5.7591 6.0846 5.3218 4.8709 2.866 6.1318 4.7866 2.866 1.4631 7.3524 1.4631 4.8721 9.0888 7.2496 2.8386 3.306 8.5781 9.3972 9.0844 6.9916 7.459 9.2691 11.4033 10.6105 11.621 12.4138 13.1262 12.3334 13.3439 14.1367 4.7302 1.9391 6.0921 8.8832 14.8491 14.0562 5.9256 8.7166 4.5636 1.7726 3.0848 15.9165 15.4781 5.6675 6.1349 7.5591 4.768 7.3926 4.6015 5.9138 -4.2994 -6.0558 -3.848 -4.4866 -1.7327 -1.1464 4.0574 -6.8605 -3.0836 -2.2669 -1.9108 0.2567 0.3826 -5.251 -4.6647 -5.5558 -3.67 -6.0558 -6.5558 -5.0558 -3.2616 -7.0558 -3.4919 -5.5558 -2.9055 -6.5558 -0.3297 -1.8586 -3.3138 -1.3244 0.0786 -0.8639 1.0733 0.4347 0.0264 -0.1516 0.6128 0.2045 -0.2775 -0.4556 1.4816 1.6597 0.7909 2.4763 2.6544 0.7172 0.5391 3.0627 1.1255 4.4657 5.4604 6.0468 5.8687 7.0415 6.8634 7.4498 -5.2224 -4.4948 -3.0532 -7.4498 -4.4358 -2.4669 -3.8394 -7.6758 -5.2458 -2.6524 -6.8658 -1.9034 -0.5829 -1.6576 -1.8143 -2.4599 -3.8798 -3.567 -2.7479 0.1229 -0.5227 0.8734 0.9481 0.8662 -0.487 -0.405 1.1262 1.0443 -0.3089 -0.227 -0.5307 -0.8192 1.1181 1.4065 1.3043 1.2223 2.7295 3.018 1.0807 0.7923 1.7422 0.7461 -0.2342 4.51 3.8644 5.7937 5.5052 7.4051 7.1166 8.0665 5 8 8 5 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 16 16 17 19 20 22 24 25 27 32 32 33 33 39 40 41 42 44 45 46 47 51 51 52 53 54 55 1 19 20 9 22 24 26 26 11 12 39 40 41 42 46 47 44 45 48 48 49 49 52 53 54 55 56 56 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003060C1800000000058015400001E00100800000C6CE1980632C682C00600880225525002820800212200088881CE6C880E6632C4B5BB967828E6D611D8F807BECBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-2-(benzylamino)-1-[[(3R)-3-hydroxy-2-oxo-indolin-3-yl]methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-benzyloxyphenyl)methyl]-2-oxo-ethyl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-(benzylamino)-3-[(3<I>R</I>)-3-hydroxy-2-oxo-1<I>H</I>-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-azanyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(1S)-1-(4-benzoxybenzyl)-2-[[(1S)-2-[[(1S)-2-(benzylamino)-1-[[(3R)-3-hydroxy-2-keto-indolin-3-yl]methyl]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H50N6O7/c1-29(39(51)48-37(40(52)45-27-31-13-5-2-6-14-31)26-43(55)34-17-10-11-18-35(34)49-42(43)54)46-41(53)36(47-38(50)19-9-4-12-24-44)25-30-20-22-33(23-21-30)56-28-32-15-7-3-8-16-32/h2-3,5-8,10-11,13-18,20-23,29,36-37,55H,4,9,12,19,24-28,44H2,1H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,49,54)/t29-,36-,37-,43+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTQZRBQVRXMLQF-ARHCYIOHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.37409796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H50N6O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1(C2=CC=CC=C2NC1=O)O)C(=O)NCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)CCCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](C[C@]1(C2=CC=CC=C2NC1=O)O)C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)CCCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.37409796 56 4 4 0 0 0 0 0 1 -1