25192697 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 99 100 101 102 103 104 105 106 107 108 109 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 4 5 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 32 33 36 36 37 37 37 39 39 39 40 40 41 41 42 42 42 43 43 44 44 44 45 46 46 47 48 48 49 49 50 50 53 53 54 54 55 55 56 57 57 58 58 59 59 60 60 30 31 34 41 100 35 38 45 51 107 52 108 51 52 61 109 23 34 71 29 30 73 27 31 74 21 45 75 32 33 76 28 35 77 38 39 87 53 105 106 22 30 62 24 63 64 26 31 65 25 33 32 40 36 66 67 37 38 68 34 41 69 35 42 70 43 72 48 49 51 78 79 44 52 80 46 81 82 83 84 85 86 47 88 50 89 90 53 47 91 92 54 93 55 94 57 58 95 96 56 97 56 98 99 59 101 60 102 61 103 61 104 2 2 2 1 1 2 2 2 1 1 1 1 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 2 1 2 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 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 21 16 22 30 62 1 1 23 13 26 31 65 1 1 27 15 37 38 68 1 1 28 18 41 34 69 2 1 29 14 42 35 70 2 1 39 19 44 52 80 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 13.4064 10.642 12.3349 9.3993 10.4244 7.0386 14.0742 8.6384 4.771 7.3493 6.0601 2.1926 10.6885 11.76 9.3528 12.7851 10.8281 11.7135 7.3958 15.4099 12.1172 11.1387 10.9992 10.8281 9.8818 11.9777 8.685 11.0457 12.0707 12.4279 10.3313 9.8818 11.4117 11.3563 11.4029 12.2883 8.9956 7.7065 6.4173 9.0158 10.0672 13.0492 9.0158 6.1066 13.7636 8.1498 8.1498 13.2668 11.6205 5.1281 8.3278 5.7495 14.4314 13.5775 11.9312 12.9097 4.8175 4.4603 3.839 3.4818 3.1711 11.9246 11.1182 10.5249 10.3925 11.9982 12.5915 8.4924 10.8531 12.4848 10.0818 12.0317 11.1534 9.1602 12.5925 11.0207 12.3202 9.5426 9.3782 6.8314 9.0158 9.5408 10.2984 13.1771 13.6559 12.9214 7.8099 9.0158 6.1272 6.7204 7.6128 7.6128 13.6809 11.0138 13.9051 14.6627 14.1842 11.5171 13.1023 8.7927 5.2315 4.6529 3.6464 3.0677 15.824 15.6025 8.2244 4.3569 2 -3.225 5.0429 1.8595 1.2408 -1.1983 5.1685 -3.9693 7.2758 3.8056 6.1191 4.9623 1.4921 2.3976 -2.6869 3.8862 -5.126 -7.1479 -0.0416 3.4737 -5.4579 -4.3817 -4.588 3.3481 -5.5385 -5.8432 3.5543 4.6305 0.7027 -1.7364 -3.4312 4.0924 -6.8432 -6.3432 1.6532 -0.9921 4.5048 5.581 4.4242 3.2675 -5.3432 0.4965 -1.5302 -7.3432 2.317 -4.9198 -5.8432 -6.8432 4.711 5.2491 2.1108 6.3253 4.0118 -5.6641 5.6616 6.1996 6.4058 1.1602 2.8551 0.954 2.6488 1.6983 -4.9711 -3.9683 -4.5006 3.2202 2.9346 3.4669 4.0411 0.1134 -2.1979 2.2697 -6.3432 -2.8148 3.2968 -5.7154 -7.7373 0.0863 5.289 6.0689 2.806 -4.7232 0.1689 -0.0787 -2.1368 -1.4023 -0.9235 3.0122 -7.9632 1.6973 2.2296 -5.5332 -7.1532 4.2496 5.1213 -5.9918 -6.2394 5.7894 6.6611 6.9952 1.113 0.6988 3.4444 0.3647 3.1103 -5.9194 -4.8686 7.7373 4.267 0.9028 8 8 5 6 8 8 8 8 6 5 6 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 21 23 24 24 25 25 27 28 29 32 36 36 39 40 43 46 48 49 50 50 54 55 57 58 59 60 32 33 16 13 25 33 32 40 15 18 14 43 48 49 19 46 47 47 54 55 57 58 56 56 59 60 61 61 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-aminoacetyl)amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H48N8O12/c1-22(44-37(56)30(45-34(52)19-42)17-25-20-43-28-10-6-5-9-27(25)28)36(55)49-33(21-50)40(59)46-29(15-23-7-3-2-4-8-23)38(57)47-31(18-35(53)54)39(58)48-32(41(60)61)16-24-11-13-26(51)14-12-24/h2-14,20,22,29-33,43,50-51H,15-19,21,42H2,1H3,(H,44,56)(H,45,52)(H,46,59)(H,47,57)(H,48,58)(H,49,55)(H,53,54)(H,60,61)/t22-,29-,30-,31-,32-,33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIDQSSZIKWCMGM-VFNKOWDYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.33916900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H48N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.33916900 61 6 6 0 0 0 0 0 1 -1