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13.2444 13.4699 14.3172 16.0977 4.8709 14.8141 14.8127 14.0888 14.0839 4.839 2.866 16.0989 2.866 1.4631 1.4631 4.1467 3.6679 4.4024 15.8288 14.9822 14.7538 16.7887 17.4098 16.7909 17.0977 17.0959 5.1497 15.5854 7.8168 -1.5049 -1.6449 -0.6397 -0.9006 1.954 2.2828 1.0819 -3.2473 1.7447 0.0499 -3.237 -2.8017 -1.5084 0.222 -0.3626 1.9505 -4.8236 2.8122 -3.3398 -4.3176 -4.819 -4.1512 -2.3718 -2.5955 -2.3735 -3.2404 -2.0574 0.2237 -2.2636 -0.6415 1.0906 -3.2422 -1.1069 -3.2141 1.0854 0.2185 1.0871 1.9557 1.0923 -3.5188 -2.377 -4.109 -4.0188 0.588 -4.5188 0.2168 -0.6467 2.814 1.9488 3.6809 -2.3787 -4.1108 1.3323 -3.0188 4.546 -3.2456 -5.0188 0.7942 -3.5188 -4.5188 1.126 5.4129 4.5443 -2.7613 -4.1249 -4.8835 -5.32 -5.2347 -4.6534 -3.8421 -2.3746 -3.4515 -3.8512 -3.391 -2.6467 -1.5094 -0.3138 -1.6439 -2.1762 0.5542 -0.3155 1.0843 0.2196 1.6448 2.4921 2.2667 1.7123 1.0934 0.4723 -1.8395 -4.6454 -0.4904 -4.0188 0.1265 2.488 -0.4032 0.2157 0.8368 -0.3357 -1.1831 -0.9576 3.3504 -5.4129 4.0802 3.2832 -1.8423 -4.6482 1.7937 -2.3988 4.0085 -5.6388 -3.2088 -4.8288 1.7327 0.9982 0.5194 5.722 5.9504 5.1038 3.9243 4.5432 5.1643 3.3486 2.2748 2.7442 -3.7848 1.8726 8 8 5 5 5 6 8 8 8 8 5 8 8 8 8 5 8 6 8 8 5 8 8 8 17 17 19 25 27 28 32 32 34 34 35 40 40 41 42 44 45 48 51 52 53 54 57 59 43 45 24 13 12 14 41 42 40 43 16 45 54 51 52 15 57 18 56 56 6 59 60 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C0000030600000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700865F611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BXIFNVGZIMFBQB-DYDSHOKNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 876.47454027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H64N8O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 877.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 876.47454027 63 8 8 0 0 0 0 0 1 -1