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159 160 161 162 163 6.135 8.8671 11.5991 2.5369 3.403 14.3312 11.1305 13.8626 13.8626 8.3985 16.0632 16.9292 5.6664 3.9344 10.9965 7.8671 5.135 10.5991 13.3312 16.0632 9.3985 12.1305 14.1972 12.7054 6.6664 15.524 15.8248 3.9344 7.001 7.001 9.7331 9.7331 6.135 4.269 8.8671 6.135 4.269 8.8671 7.8671 3.403 12.4651 6.135 11.5991 8.8671 8.001 5.135 12.4651 3.403 3.403 13.3312 15.1972 14.3312 13.3312 10.2645 10.2645 15.1972 12.9965 11.1305 11.1305 13.8626 11.2336 7.5324 8.3985 12.2121 12.0383 12.9965 7.5324 16.0632 10.5657 12.5227 8.3985 10.8764 11.8549 15.182 5.6664 4.8004 8.3985 9.2645 4.8004 9.2645 10.1305 10.1305 7.538 7.001 9.7331 10.3437 9.9451 5.923 5.5244 8.404 8.3301 4.269 4.8059 7.5571 8.404 8.1771 5.672 11.136 2.7924 3.1909 13.0021 5.515 6.135 6.755 9.4871 8.8671 8.2471 7.691 7.4641 8.311 5.445 5.672 4.825 11.8546 12.2531 4.023 3.403 2.783 13.8681 13.9417 13.5432 15.1972 12.7206 13.1191 10.8014 9.6539 10.0524 14.9851 14.5866 16.6001 12.4596 2 9.9354 12.6675 6.9955 12.1662 12.7845 12.386 7.3204 6.9219 13.3218 9.9591 7.2034 13.1294 10.4623 12.0475 4.2635 14.3995 7.8615 9.2645 16.6001 5.0124 5.411 9.2645 10.6675 16.1346 15.1255 16.4354 15.6127 3.9344 4.4713 3.9344 10.9965 5.5399 3.0399 5.5399 4.5399 3.0399 3.0399 -1.4601 -3.9601 -0.9601 -3.9601 7.0399 5.5399 -1.4601 -4.4601 0.5399 4.5399 4.0399 4.0399 4.5399 4.0399 -2.4601 -2.9601 1.0399 -4.792 -2.9601 -0.0735 1.6323 -2.4601 4.0399 3.0399 4.5399 5.5399 2.5399 4.5399 6.0399 4.5399 5.5399 4.0399 2.5399 6.0399 4.0399 1.5399 4.5399 7.0399 5.5399 6.0399 3.0399 4.0399 7.0399 2.5399 4.5399 4.0399 1.5399 -2.9601 -3.9601 5.5399 -2.4601 -4.4601 -2.4601 -2.9601 -5.4488 -2.4601 -2.9601 -5.6551 -4.055 -1.4601 -1.4601 6.0399 -6.1931 -6.6056 -0.9601 -7.1437 -7.3499 0.8662 -2.4601 -2.9601 0.0399 -1.4601 -3.9601 0.5399 -0.9601 0.0399 3.7299 2.4199 3.9199 5.4322 6.1225 3.1225 2.4322 4.8499 6.3499 3.9199 5.2299 2.0029 2.2299 3.0768 3.7299 3.7299 6.1475 5.4573 3.7299 1.5399 0.9199 1.5399 7.0399 7.6599 7.0399 6.0768 5.2299 5.003 5.503 6.3499 6.5768 3.1476 2.4573 7.0399 7.6599 7.0399 4.8499 2.4322 3.1225 3.9199 1.6475 0.9573 -3.2701 -3.8525 -4.5427 6.1225 5.4322 3.7299 -2.1501 4.2299 -2.1501 -3.2701 -2.1501 -3.4483 -0.8775 -1.5678 -0.8775 -1.5678 -4.7251 -6.0653 -3.2701 -6.7334 -7.6051 -7.9392 -3.2701 -1.2701 0.3499 -2.0801 7.3499 -4.5427 -3.8525 1.1599 -1.2701 -0.1811 -0.5484 1.5246 2.2149 -1.8401 -2.7701 -5.0801 1.1599 8 8 3 3 3 3 3 3 3 3 3 8 8 8 8 3 8 8 8 8 8 8 3 8 8 8 8 24 24 29 30 31 34 37 41 51 54 57 58 58 61 61 62 64 69 70 71 71 72 76 77 78 80 81 64 65 36 39 32 48 46 47 56 55 66 61 65 64 69 67 70 72 73 77 78 73 28 80 81 82 82 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D2CE19E063FCEF2C99200A80335F77C0082802131222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H81N13O15/c1-7-28(5)43(52(80)67-44(53(81)82)29(6)8-2)66-50(78)37(20-27(3)4)62-46(74)36(14-11-19-58-54(56)57)60-49(77)40(23-42(71)72)64-51(79)41(26-69)65-48(76)39(22-31-24-59-35-13-10-9-12-33(31)35)63-47(75)38(61-45(73)34(55)25-68)21-30-15-17-32(70)18-16-30/h9-10,12-13,15-18,24,27-29,34,36-41,43-44,59,68-70H,7-8,11,14,19-23,25-26,55H2,1-6H3,(H,60,77)(H,61,73)(H,62,74)(H,63,75)(H,64,79)(H,65,76)(H,66,78)(H,67,80)(H,71,72)(H,81,82)(H4,56,57,58) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PCXDYSTYJAFWLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.59750893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H81N13O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1152.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.59750893 82 11 0 11 0 0 0 0 1 -1