70685570 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 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 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 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 16 17 17 18 18 18 20 21 23 23 24 24 25 25 26 27 27 27 28 28 29 30 30 31 31 32 32 32 33 33 34 34 37 37 38 38 39 39 40 40 41 42 43 43 43 43 44 44 44 46 46 46 19 22 26 35 72 36 40 45 45 13 19 51 16 26 55 20 21 56 22 67 68 36 37 71 14 22 47 15 48 49 17 21 18 19 50 20 24 23 52 53 25 54 30 31 28 57 29 58 27 32 59 60 29 61 62 33 63 34 64 36 65 66 35 69 35 70 38 39 41 73 42 74 41 42 75 76 44 45 77 78 46 79 80 81 82 83 2 2 2 1 1 2 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 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 13 8 14 22 47 1 1 16 9 18 19 50 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 11.614 13.3068 10.9461 15.1243 9.2532 5.2927 4.0035 13.2603 12.2353 11.6605 14.596 7.9641 12.9496 11.9711 11.6605 12.9031 10.7143 13.8816 12.5925 10.7143 12.2441 13.6175 14.1923 9.8482 9.8482 11.2568 10.5889 8.9822 8.9822 13.5244 15.1708 9.6104 13.8351 15.4815 14.8136 8.9426 7.2962 7.6069 6.3177 5.9605 6.939 5.6499 3.6464 2.6678 4.3142 2 12.5356 11.9506 11.3573 13.0957 13.867 13.9022 14.4954 12.8641 12.4279 11.8531 9.8482 9.8482 11.1153 10.3577 8.4453 8.4453 12.9178 15.5849 9.0841 9.8417 15.0101 14.7886 13.421 16.0881 7.7715 15.731 8.2136 6.1251 7.1317 5.0432 4.1727 3.4151 2.1415 2.8991 2.4615 1.5859 1.5385 -0.9901 -4.1735 -0.2458 4.1749 2.9376 4.7581 3.6013 -1.5282 0.9109 -5.2449 -3.0168 1.7809 -2.4787 -2.6849 -3.6355 0.1666 -3.9402 0.3728 -0.7839 -4.9402 -4.4402 -3.223 1.3234 -3.4402 -5.4402 0.7047 1.449 -3.9402 -4.9402 2.0677 1.5296 1.2428 3.0182 2.4801 3.2244 1.9871 2.5252 3.4757 2.319 4.0138 4.22 3.0633 5.2962 5.0899 4.5519 5.8342 -2.0173 -2.0653 -2.5976 0.7559 -1.4003 -0.2468 0.2855 -4.4402 1.5002 -5.8342 -2.8202 -6.0602 1.7766 2.0243 -3.6302 -5.2502 1.9398 1.0681 0.9152 0.6675 -3.4783 -2.4275 3.4796 2.608 1.1916 4.3028 3.6036 1.7296 4.8093 2.9354 5.6238 5.8714 4.7623 4.5147 6.2483 6.2957 5.4202 8 8 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 15 15 16 17 17 20 23 23 24 25 28 30 31 33 34 37 37 38 39 40 40 20 21 8 17 21 9 20 24 25 30 31 28 29 29 33 34 35 35 38 39 41 42 41 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 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 00000371F07FB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043ECEF2C99600A80335F75C0082882031222008D9A1BE6C980C66F2C6B1BB967A28E4D611C8F807BDC9E08EA0400000000200004080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]phenyl] butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butanoic acid [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]phenyl] butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyric acid [4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butanoyl]amino]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37N5O7/c1-2-5-32(43)46-25-14-10-23(11-15-25)37-30(41)16-17-31(42)38-29(18-21-8-12-24(40)13-9-21)34(45)39-28(33(35)44)19-22-20-36-27-7-4-3-6-26(22)27/h3-4,6-15,20,28-29,36,40H,2,5,16-19H2,1H3,(H2,35,44)(H,37,41)(H,38,42)(H,39,45)/t28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQIYLWMERSDMCX-VMPREFPWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.26929854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 193 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.26929854 46 2 2 0 0 0 0 0 1 -1