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14.0958 10.7139 6.1135 6.8848 6.92 7.5132 15.6298 16.3875 5.8819 9.7354 4.8709 11.1966 10.6033 7.8064 5.4457 7.7553 8.5129 14.8352 2.866 14.5245 2.866 14.2271 14.3914 1.4631 3.4141 1.4631 8.6027 5.9356 4.4643 4.2999 12.3883 9.1059 6.4388 2.2142 2.4356 13.8101 16.4772 18.4092 14.3134 16.9805 17.3377 8.7488 3.1461 15.6026 -4.181 -4.0554 -2.4411 0.7423 -1.2038 -1.1232 -0.8719 -3.5623 1.4866 -1.8675 1.5221 -0.1727 5.9074 5.8268 4.67 4.9118 -2.8986 -2.4862 0.2042 -2.5668 -3.5125 -1.2844 2.6434 -0.5851 2.9752 -4.5934 -3.6429 -5.3377 -3.4367 -0.7463 -6.2883 -5.1315 -0.9525 -2.28 -1.903 -2.3605 -3.1048 1.8991 -2.2078 -1.4906 0.9485 2.1053 -3.0243 -3.2078 -2.7078 -1.3294 -1.41 -2.0287 0.3654 -1.7078 3.0558 -1.8224 -3.7078 1.1097 2.4371 -2.2078 3.1814 -2.818 -3.2078 3.262 3.8001 2.0602 0.5716 4.132 4.2125 4.7506 4.9568 2.8045 2.2664 4.8763 3.755 3.217 3.9612 -4.3014 -5.0813 -3.7708 -4.7484 -2.3093 -0.2848 -0.3328 -0.8651 -6.0956 -6.8776 -6.4809 -5.7382 -5.0037 -4.5248 -2.8693 -2.0247 -2.9498 2.4884 0.3321 1.4856 2.0179 -3.3519 -3.5995 -2.7078 -3.1561 -4.1018 -0.7904 -1.3227 -0.695 3.2327 -2.3563 -2.6039 0.2375 -1.0878 -0.713 -4.3278 1.4017 0.6218 -1.8978 2.5921 -3.5178 2.8006 3.6722 3.84 4.6199 -0.6145 4.3404 5.2121 3.4367 2.3859 2.6766 1.805 -3.4345 4.2165 3.3448 1.65 6.0352 6.2883 5.3732 8 8 6 6 6 8 8 5 5 8 8 8 5 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 21 21 27 30 34 35 35 36 38 39 39 44 49 50 51 51 53 56 57 60 61 62 62 65 66 68 69 71 72 44 45 17 19 18 39 45 20 23 44 50 53 24 56 60 61 59 59 25 65 66 68 69 67 67 71 72 73 73 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1930 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 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000001600000003060C000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-amino-4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-3-carboxy-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-azanyl-4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H59N9O16/c1-24(2)15-33(44(68)56-36(20-41(64)65)46(70)57-37(48(72)73)17-26-9-13-29(60)14-10-26)54-47(71)38(23-58)52-39(61)22-51-43(67)35(18-27-21-50-32-6-4-3-5-30(27)32)55-45(69)34(16-25-7-11-28(59)12-8-25)53-42(66)31(49)19-40(62)63/h3-14,21,24,31,33-38,50,58-60H,15-20,22-23,49H2,1-2H3,(H,51,67)(H,52,61)(H,53,66)(H,54,71)(H,55,69)(H,56,68)(H,57,70)(H,62,63)(H,64,65)(H,72,73)/t31-,33-,34-,35-,36-,37-,38-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXUUCFCMLWNIML-FCNDXCBGSA-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 1017.40797683 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H59N9O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1018.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1017.40797683 73 7 7 0 0 0 0 0 1 -1