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-2.845 -3.345 -1.345 -5.845 -0.345 -1.345 -0.845 1.155 -1.845 -1.7501 -2.845 1.655 -6.345 -0.3563 -1.0058 1.655 -1.345 1.655 -1.345 -2.7006 2.655 -1.845 -1.845 -1.212 1.155 -1.345 -2.9068 -2.1626 2.655 -1.7501 3.155 3.155 -1.0058 -0.3563 4.155 4.655 -2.7006 4.155 4.155 -1.212 4.655 -2.9068 5.655 -2.1626 4.655 6.155 6.155 7.155 7.155 7.655 -3.655 -2.535 -4.9276 -4.2373 -1.845 -1.965 -4.2624 -4.9527 -2.225 -2.32 -2.32 -1.535 -3.965 -6.4276 -5.7373 -0.8081 -1.035 -1.8819 -0.845 -0.225 -0.845 0.845 -2.155 -0.155 1.7627 1.0724 -5.7624 -6.4527 0.0578 0.4202 -1.2373 -1.9276 -0.725 1.965 -1.035 -3.1621 0.535 -2.32 -2.32 -0.7506 1.0473 1.7376 -3.4962 -7.655 -7.655 -2.2904 2.845 2.845 0.0578 3.845 2.845 -0.035 -0.035 0.4202 4.0724 4.7627 -3.1621 4.465 4.465 -0.7506 -3.4962 -2.2904 5.845 5.845 5.965 7.465 7.465 5.965 8.275 8 8 8 8 5 6 6 8 8 5 6 8 8 8 6 5 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 17 17 23 23 24 25 28 33 33 38 39 40 40 45 48 49 50 51 51 54 56 56 57 60 60 61 62 63 65 67 68 69 70 72 73 73 76 77 78 79 44 45 63 64 26 27 30 40 44 42 18 45 50 54 59 22 57 61 62 58 60 64 58 63 67 68 69 70 21 72 71 71 74 74 76 77 78 79 80 80 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00600000000000000000000000000162C000003060C180000000005801FE00001E04100800000D2CC5DE04BECEF2C99200A80335F75C0082802031222008D9A1BE6C980A66F2C291B394700864D611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-[[(4<I>R</I>,7<I>S</I>,10<I>R</I>,13<I>S</I>,16<I>S</I>,19<I>R</I>)-13-(4-aminobutyl)-19-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-azanylbutyl)-19-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]amino]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H69N11O10S2/c1-32(2)49-56(76)62-43(18-10-11-23-58)51(71)64-45(27-36-29-61-42-17-9-7-15-39(36)42)53(73)63-44(24-34-19-21-37(69)22-20-34)52(72)67-47(54(74)65-46(57(77)78)25-33-12-4-3-5-13-33)30-79-80-31-48(55(75)68-49)66-50(70)40(59)26-35-28-60-41-16-8-6-14-38(35)41/h3-9,12-17,19-22,28-29,32,40,43-49,60-61,69H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H,62,76)(H,63,73)(H,64,71)(H,65,74)(H,66,70)(H,67,72)(H,68,75)(H,77,78)/t40-,43-,44-,45+,46+,47-,48-,49-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LTEFVESASINCIE-NLNVPAFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1131.46702979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C57H69N11O10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1132.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 395 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1131.46702979 80 8 8 0 0 0 0 0 1 -1