70619535 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 16 8 8 8 8 8 8 8 8 8 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 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 33 33 34 34 34 35 35 35 36 36 37 38 38 40 40 41 41 42 42 42 43 43 44 44 46 46 46 46 30 42 21 28 32 73 32 37 39 45 83 47 87 47 17 28 53 21 24 54 22 23 55 33 37 69 38 39 72 34 74 75 18 21 48 19 49 50 20 23 22 26 27 51 25 32 52 30 56 57 29 58 31 59 33 31 60 61 62 63 64 65 35 39 66 36 67 68 40 41 38 70 71 43 76 44 77 78 79 80 45 81 45 82 47 84 85 86 1 1 2 2 1 1 2 2 2 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 2 1 2 2 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 17 11 18 21 48 1 1 24 12 25 32 52 1 1 34 16 35 39 66 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 6.7255 5.7935 6.4614 4.1007 2.8115 8.1542 11.4004 15.4075 8.8731 8.0071 5.1722 4.1472 3.2152 7.7971 10.1113 11.447 4.5044 3.5259 3.2152 2.269 4.815 2.269 3.7988 4.4579 5.4364 1.403 1.403 6.1507 0.5369 5.747 0.5369 3.79 6.8186 11.7576 12.7361 13.404 8.4649 9.4434 11.0898 14.3825 13.0933 7.0362 15.0503 13.7611 14.7397 7.1411 8.0071 4.3118 3.5053 2.912 4.4188 3.8512 4.9796 3.5405 3.4078 5.4569 6.0502 1.403 1.403 0 5.7265 5.1332 0 6.2922 7.0498 11.1509 13.2625 12.5049 7.9897 9.9698 9.2122 9.9187 3.6866 10.8403 11.861 14.5751 12.4866 7.6255 7.2288 6.4469 15.657 13.5685 16.0142 7.4511 6.6041 6.8311 9.41 9.7272 6.8756 6.1313 10.059 8.9023 2.9479 4.517 0.0512 14.766 13.266 4.9746 7.4137 2.9527 4.6427 3.3603 1.8717 5.7189 5.5126 4.5621 4.2574 6.6694 3.2574 3.7574 8.3642 8.5704 4.7574 2.7574 5.1808 4.2574 9.5209 3.2574 9.1085 4.4365 2.8222 3.0284 2.2841 3.8984 4.1046 3.5665 2.4904 1.3336 10.6777 1.7461 0.5893 0.7955 14.766 14.266 5.1295 6.1323 5.6 3.7574 8.2364 4.3852 7.2858 2.3633 7.9508 8.4831 5.3774 2.1374 4.5674 10.1406 9.6083 2.9474 4.1088 3.8612 2.6944 3.3561 3.6037 5.232 4.4322 4.6799 2.771 10.5205 1.7438 1.4102 3.0797 1.2058 10.4851 11.267 10.8703 1.8739 0 0.1791 15.303 15.076 14.2291 14.456 8 8 5 8 8 8 8 8 6 8 8 8 6 8 8 8 8 8 8 13 13 17 19 19 20 20 22 24 26 27 29 34 36 36 40 41 43 44 22 23 11 20 23 22 26 27 12 29 31 31 16 40 41 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 995 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371F07BBC0040000000000000000000000000016000000030600000000000005801F400001E04100800000C2CC5DE04BECEF2C99208A80335F75C0082802031223008D9A1BE6C980A66F2E291B394700864D611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36N6O7S.C2H4O2/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17;1-2(3)4/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H3,(H,3,4)/t21-,23-,24-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYSLAQLVKDDMCR-CQACOJDZSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.25774805 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H40N6O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 278 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.25774805 47 3 3 0 0 0 0 0 2 -1