71305068 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 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 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 42 42 42 43 43 44 44 45 45 46 46 47 47 48 12 55 16 19 22 28 41 42 16 17 52 15 22 54 19 25 60 24 28 63 27 70 71 13 14 16 15 49 50 17 18 19 51 20 21 53 23 56 23 57 24 58 26 59 29 61 62 64 65 66 28 30 67 32 33 31 68 69 34 35 36 72 37 73 38 74 39 75 40 76 40 77 41 78 41 79 80 43 81 82 44 45 46 83 47 84 48 85 48 86 87 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 14 13 16 2 1 15 8 13 19 51 1 1 24 10 26 22 59 2 1 27 11 30 28 67 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 4.3709 6.2619 3.6626 7.2112 9.5385 8.9216 4.6783 6.1955 4.3698 7.8156 7.61 4.6783 5.4883 3.732 5.3855 5.2619 3.732 2.866 4.4727 2.866 2 7.1084 2 7.9184 3.457 8.8312 8.5228 8.6256 3.3542 9.3328 9.23 4.1642 2.4414 8.3172 10.0401 4.0614 2.3386 8.2144 9.9373 3.1486 9.0244 9.7317 9.6288 10.4389 8.716 10.3361 8.6132 9.4232 5.7591 6.0846 5.9515 4.8709 2.866 6.1318 4.7866 2.866 1.4631 1.4631 7.3524 4.8721 2.8386 3.306 7.2496 8.5781 9.3972 9.0844 8.0206 9.6037 9.9291 7.5462 7.1078 4.7302 1.9391 7.815 10.606 4.5636 1.7726 7.6484 10.4395 3.0848 10.0025 10.3279 11.0048 8.2138 10.8383 8.0472 9.3595 -4.4775 -6.2338 -4.0261 -4.6647 -1.9108 4.0574 -7.0386 -3.2616 -2.445 -2.0889 -0.0995 -5.4291 -4.8427 -5.7338 -3.848 -6.2338 -6.7338 -5.2338 -3.4397 -7.2338 -5.7338 -3.67 -6.7338 -3.0836 -2.0367 -3.4919 -0.5078 -1.5025 -1.042 0.0786 1.0733 -0.4556 -0.6337 1.4816 1.6597 0.5391 0.361 2.4763 2.6544 0.9474 3.0627 4.6438 5.6385 6.2249 6.0468 7.2196 7.0415 7.6279 -5.4004 -4.6729 -4.1012 -7.6279 -4.6138 -2.6449 -4.0175 -7.8538 -5.4238 -7.0438 -2.8304 -2.0814 -1.9924 -2.638 -1.8357 -4.0578 -3.745 -2.9259 -0.8713 -0.4791 0.2485 0.5172 -0.463 -0.7088 -0.9972 1.1181 1.4065 0.9027 0.6142 2.7295 3.018 1.5641 4.0861 4.8136 5.9717 5.6832 7.5831 7.2947 8.2446 5 8 8 5 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 14 14 15 17 18 20 21 24 27 29 29 31 31 32 33 34 35 36 37 38 39 43 43 44 45 46 47 1 17 18 8 20 21 23 23 10 11 32 33 34 35 36 37 38 39 40 40 41 41 44 45 46 47 48 48 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 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 14 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)-2-amino-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)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-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]-3-(4-phenylmethoxyphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<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)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-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)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-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)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-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]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H39N5O6/c1-24(40-34(44)30(38)20-25-16-18-28(19-17-25)48-23-27-12-6-3-7-13-27)33(43)41-32(35(45)39-22-26-10-4-2-5-11-26)21-37(47)29-14-8-9-15-31(29)42-36(37)46/h2-19,24,30,32,47H,20-23,38H2,1H3,(H,39,45)(H,40,44)(H,41,43)(H,42,46)/t24-,30-,32-,37+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNAOQGBEWNBVLZ-NTFIELQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.29003398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H39N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.7 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)N 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)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.29003398 48 4 4 0 0 0 0 0 1 -1