69622672 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 8 8 8 8 8 8 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 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 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 23 23 23 24 24 24 26 26 26 27 27 27 28 28 29 29 30 30 31 31 31 32 32 33 33 34 35 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 46 46 47 47 48 48 49 50 52 52 52 19 22 25 36 52 36 45 97 15 19 62 17 22 67 24 25 73 34 35 82 33 51 51 98 99 51 100 101 16 18 19 53 21 22 54 23 55 56 20 25 57 28 58 59 26 60 61 30 63 64 31 65 66 27 36 68 33 69 70 29 71 72 37 38 32 35 39 40 74 75 76 34 41 77 78 44 79 42 80 43 81 46 83 47 84 48 85 45 86 45 87 49 88 50 89 50 90 49 91 92 93 94 95 96 2 2 2 1 1 2 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 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 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 14 16 18 19 53 3 1 15 7 21 22 54 3 1 17 8 20 25 57 3 1 24 9 27 36 68 3 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 8.4993 8.1886 7.9244 7.6138 6.3246 10.3632 10.1456 8.5458 6.2781 4.6783 6.8529 6.4957 5.2066 9.7884 9.8349 10.7669 7.5673 9.1206 9.4778 6.8994 10.5028 8.8564 11.0776 5.9674 7.2566 7.2101 4.9889 9.4312 4.6783 11.4813 12.0561 3.732 6.5422 3.732 5.2619 6.6353 8.7634 10.4097 11.792 12.1491 2.866 9.0741 10.7204 2.866 10.0526 12.7705 13.1276 2 2 13.4383 6.1851 8.2816 9.981 9.4209 10.7875 11.3807 7.9813 8.5737 8.738 6.3525 6.5169 10.7523 9.9764 10.734 11.057 10.4638 8.9598 5.5534 7.757 7.5926 4.9684 4.3751 5.864 12.184 12.6628 11.9282 5.9953 6.1597 5.8819 8.1567 10.8238 4.8709 11.3779 11.9565 2.866 8.66 11.3271 2.866 12.9631 13.5417 1.4631 1.4631 14.045 7.8202 8.6957 8.7431 9.9492 6.0817 7.1024 4.7925 5.014 1.0749 0.1244 -3.4715 -4.422 -5.5788 6.778 0.5368 -1.5705 -2.9334 -6.6502 1.613 3.3078 2.151 2.2316 -0.4137 2.4378 -1.7767 2.9759 1.2811 -1.0324 -1.158 -0.6199 3.3884 -3.8839 -2.7272 -0.0819 -4.0902 3.9264 -5.0407 -0.9518 3.5946 -5.3454 0.6624 -6.3454 -5.8454 -4.6282 4.6707 4.1327 -0.0013 -1.6961 -4.8454 5.6213 5.0832 -6.8454 5.8275 0.2049 -1.4899 -5.3454 -6.3454 -0.5394 2.3573 -5.1663 2.8209 0.0477 1.8182 2.3505 -2.2382 3.2679 2.488 -0.7404 -1.5203 0.6647 -1.4857 -1.7333 4.008 3.4757 -2.0319 -3.4225 -0.3739 0.406 -3.4705 -4.0028 -2.472 2.9879 3.7224 4.2012 0.9545 0.1745 -5.8454 4.5429 3.6712 -7.2395 0.4602 -2.2854 -4.2254 6.0827 5.211 -7.4654 0.7943 -1.9514 -5.0354 -6.6554 -0.4115 -5.5804 -5.6278 -4.7523 7.2395 3.7692 3.4356 2.6125 1.5617 8 8 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 15 17 24 28 28 29 29 30 30 32 32 34 37 38 39 40 41 42 43 44 46 47 48 34 35 16 21 20 27 37 38 32 35 39 40 34 41 44 42 43 46 47 48 45 45 49 50 50 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1170 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 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 00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000D2CC19E063FCEF2C99600A80335F77C0082802131222008D9A1BE6C980A66F2C291B395700864D611D8D80798D9F28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-guanidino-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylamino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(4-hydroxyphenyl)methyl]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-(diaminomethylideneamino)-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-(diaminomethylideneamino)-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[5-[bis(azanyl)methylideneamino]-2-[[2-[2-[(4-hydroxyphenyl)methyl]pentanoylamino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-guanidino-2-[[2-[2-(4-hydroxybenzyl)pentanoylamino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H49N7O6/c1-3-10-27(21-26-16-18-29(47)19-17-26)35(48)45-33(22-25-11-5-4-6-12-25)37(50)44-32(15-9-20-42-39(40)41)36(49)46-34(38(51)52-2)23-28-24-43-31-14-8-7-13-30(28)31/h4-8,11-14,16-19,24,27,32-34,43,47H,3,9-10,15,20-23H2,1-2H3,(H,44,50)(H,45,48)(H,46,49)(H4,40,41,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WTCVEFFBWBUXBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.37443231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H49N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 214 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.37443231 52 4 0 4 0 0 0 0 1 -1