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2.866 12.1469 2.866 10.6471 10.4216 9.5742 8.6103 7.9892 8.6081 10.5942 1.4631 1.4631 7.0103 12.4448 7.0177 3.6198 13.6151 14.4456 11.1212 11.4903 12.2856 5.5333 15.5387 15.4016 7.8168 2.966 3.9228 15.9109 15.087 -1.4859 -2.425 -1.0017 -1.1851 -0.2574 -2.4739 -5.0864 -4.1444 0.4717 2.388 0.6932 -3.1127 -5.2423 -2.5937 -2.1584 -1.6544 0.2807 -0.1235 -4.1803 -2.0017 4.2249 -3.536 -4.8984 -2.6965 -3.6743 -4.1758 -3.5079 -1.9522 -1.9522 -2.2959 -1.4141 -3.281 -1.6203 -0.4636 -2.5708 -1.8298 -0.8907 -4.1461 -2.8756 1.2312 -3.3756 -1.2346 -3.8756 -1.2327 -0.7187 1.9755 -0.366 -0.2955 -2.3756 2.9261 -4.3756 1.4375 0.4992 -0.3642 3.7308 -2.8756 -3.8756 -2.9408 3.2308 -3.7079 4.5378 3.8388 -4.1312 5.4527 -4.647 -3.1921 -4.3032 4.7537 5.5607 -2.1181 -3.4817 -4.2402 -4.6767 -4.5914 -4.0102 -3.1989 -1.6851 -2.7477 -2.0034 -3.7327 -3.0037 -1.0007 -1.533 -1.0722 -0.9973 0.1529 0.7698 -3.3756 -1.7961 0.4587 -1.4438 -1.8435 -0.4096 -0.1357 2.2676 1.4876 -0.9024 -4.7696 -1.7556 -2.4773 -4.9956 0.1883 1.0356 0.8101 0.2558 -0.3631 -0.9842 -5.5607 -2.5656 -4.1856 2.8646 -4.1836 4.5867 3.3384 -3.325 -4.7135 -4.434 -5.2293 -4.8601 5.953 -3.503 -2.7179 2.5158 4.8206 6.128 -4.7918 -5.4806 8 8 8 8 5 5 5 8 8 5 8 8 5 5 8 8 8 8 8 8 8 8 5 8 8 6 8 8 19 19 21 21 24 30 31 35 35 37 39 39 40 42 43 49 50 50 51 55 55 56 60 61 62 63 64 68 41 43 59 61 28 16 15 39 41 36 43 49 17 44 51 56 55 59 57 61 62 57 65 64 68 23 69 69 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 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 11 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 00000371F07FFC00600000000000000000000000000162C5800030600000000000005801FE00001E04100800000D28C5DE04BEC8F3C99200A80335F75C0082802031022008D9A1B864980A60FAC091B1946008669600D8C807BFD9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]-oxomethyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(4<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(1<I>H</I>-indol-3-yl)ethyl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(4R,7S,10S,13R)-13-azanyl-10-methyl-7-(2-methylpropyl)-6,9,12-tris(oxidanylidene)-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]carbonylamino]-4-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-6,9,12-triketo-10-methyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]pyrrolidino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H58N10O11S2/c1-23(2)15-32-41(61)55-36(22-69-68-21-29(47)40(60)50-24(3)39(59)51-32)43(63)53-34(18-38(57)58)45(65)56-14-8-13-37(56)44(64)52-33(16-25-19-48-30-11-6-4-9-27(25)30)42(62)54-35(46(66)67)17-26-20-49-31-12-7-5-10-28(26)31/h4-7,9-12,19-20,23-24,29,32-37,48-49H,8,13-18,21-22,47H2,1-3H3,(H,50,60)(H,51,59)(H,52,64)(H,53,63)(H,54,62)(H,55,61)(H,57,58)(H,66,67)/t24-,29-,32-,33-,34-,35-,36-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MDCUGGQOKOLFIX-ISAGUOPWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 990.37279505 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H58N10O11S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 991.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)N)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 378 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 990.37279505 69 8 8 0 0 0 0 0 1 -1