71305069 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 8 8 8 8 8 8 8 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 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 16 16 18 19 19 21 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 38 39 39 40 40 41 41 42 42 44 45 45 45 46 46 46 47 47 48 48 49 49 50 50 51 51 52 13 59 17 20 22 29 35 43 46 17 18 56 16 22 58 20 26 64 24 29 65 28 35 74 14 15 17 16 53 54 18 19 20 55 21 23 57 25 60 24 25 61 27 62 63 31 66 67 68 69 70 29 30 71 32 72 73 33 34 36 37 41 75 42 76 38 39 77 40 78 45 79 80 43 81 43 82 44 83 44 84 85 86 87 88 47 89 90 48 49 50 91 51 92 52 93 52 94 95 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 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 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 1 15 14 17 2 1 16 9 14 20 55 1 1 24 11 27 22 62 2 1 28 12 30 29 71 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 4.3709 6.2619 3.6626 7.2112 9.5385 10.3485 7.1988 4.6783 6.1955 4.3698 7.8156 9.3328 4.6783 5.4883 3.732 5.3855 5.2619 3.732 2.866 4.4727 2.866 7.1084 2 7.9184 2 3.457 8.8312 8.5228 8.6256 7.61 3.3542 7.5072 2.4414 4.1642 10.2457 8.3172 6.5943 11.0557 8.2144 6.4915 2.3386 4.0614 7.3016 3.1486 11.9686 6.2859 6.1831 5.2703 6.9931 5.1675 6.8903 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 7.2496 2.8386 3.306 8.5781 9.3972 9.0844 9.0888 6.9916 7.459 9.2691 1.9391 4.7302 8.8832 6.0921 11.4033 10.6105 8.7166 5.9256 1.7726 4.5636 3.0848 11.7154 12.5345 12.2217 5.6675 6.1349 4.768 7.5591 4.6015 7.3926 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 -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 -1.8586 -3.3138 -0.3297 -1.3244 0.0786 -0.8639 1.0733 -0.4556 -0.2775 -0.1516 1.6597 1.4816 0.4347 2.6544 2.4763 0.5391 0.7172 3.0627 1.1255 0.0264 4.4657 5.4604 5.8687 6.0468 6.8634 7.0415 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 -1.6576 -1.8143 -2.4599 -3.8798 -3.567 -2.7479 -0.5829 0.1229 -0.5227 0.8734 -0.8192 -0.5307 1.4065 1.1181 0.9481 0.8662 3.018 2.7295 0.7923 1.0807 1.7422 -0.5395 -0.2267 0.5924 4.51 3.8644 5.5052 5.7937 7.1166 7.4051 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 13 15 15 16 18 19 21 23 24 28 31 31 32 32 33 34 36 37 39 40 41 42 47 47 48 49 50 51 1 18 19 9 21 23 25 25 11 12 33 34 36 37 41 42 39 40 43 43 44 44 48 49 50 51 52 52 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1210 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 (2S)-N-[(1S)-2-[[(1S)-2-(benzylamino)-1-[[(3R)-3-hydroxy-2-oxo-indolin-3-yl]methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-benzyloxyphenyl)-2-(propanoylamino)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(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]-2-(1-oxopropylamino)-3-(4-phenylmethoxyphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(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]-3-(4-phenylmethoxyphenyl)-2-(propanoylamino)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)-2-(propanoylamino)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(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]-3-(4-phenylmethoxyphenyl)-2-(propanoylamino)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-(4-benzoxyphenyl)-N-[(1S)-2-[[(1S)-2-(benzylamino)-1-[[(3R)-3-hydroxy-2-keto-indolin-3-yl]methyl]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-2-propionamido-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H43N5O7/c1-3-35(46)43-33(22-27-18-20-30(21-19-27)52-25-29-14-8-5-9-15-29)38(49)42-26(2)36(47)44-34(37(48)41-24-28-12-6-4-7-13-28)23-40(51)31-16-10-11-17-32(31)45-39(40)50/h4-21,26,33-34,51H,3,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)(H,45,50)/t26-,33-,34-,40+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UPCQGZMTNDPEIQ-FJNZMQIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 705.31624873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H43N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 705.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3(C4=CC=CC=C4NC3=O)O)C(=O)NCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]3(C4=CC=CC=C4NC3=O)O)C(=O)NCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 705.31624873 52 4 4 0 0 0 0 0 1 -1