6427062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 21 23 23 23 24 24 25 25 26 26 26 27 27 28 28 30 30 31 31 32 32 32 33 35 35 36 36 37 37 38 38 39 39 39 20 39 17 22 69 21 22 29 34 40 75 16 17 47 14 21 48 27 34 60 29 32 64 23 65 66 15 17 41 19 42 43 18 22 44 20 45 46 24 25 49 50 27 26 29 51 30 54 31 55 28 52 53 56 57 35 36 33 58 33 59 34 61 62 63 37 67 38 68 40 70 40 71 72 73 74 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 14 10 17 15 41 2 1 16 9 18 22 44 1 1 23 13 29 26 51 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 10.6603 8.0622 11.5263 5.4641 10.6603 2.866 6.3301 2.866 8.9282 7.1962 5.4641 4.5981 4.5981 7.1962 6.3301 9.7942 8.0622 9.7942 6.3301 10.6603 6.3301 10.6603 3.732 5.4641 7.1962 2.866 6.3301 2.866 3.732 5.4641 7.1962 4.5981 6.3301 5.4641 3.732 2 3.732 2 11.5263 2.866 6.6592 5.7196 6.1181 9.2573 9.5822 9.1836 8.9282 7.7331 10.8723 11.2708 3.732 2.654 2.2554 4.9272 7.7331 6.5422 6.9407 4.9272 7.7331 4.9272 4.386 3.9875 6.3301 5.135 5.135 4.5981 4.269 1.4631 12.0632 4.269 1.4631 11.8363 12.0632 11.2163 2.3291 7.155 5.655 4.655 3.155 3.155 -1.345 -0.345 -7.345 4.155 3.155 1.155 -1.345 -3.345 4.155 4.655 4.655 4.655 5.655 5.655 6.155 2.655 4.155 -2.845 6.155 6.155 -3.345 1.655 -4.345 -1.845 7.155 7.155 -0.345 7.655 0.155 -4.845 -4.845 -5.845 -5.845 7.655 -6.345 3.845 4.7627 4.0724 4.965 6.2376 5.5473 3.535 2.845 5.5724 6.2627 -3.465 -2.7624 -3.4527 5.845 5.845 1.0724 1.7627 7.465 7.465 1.465 0.2376 -0.4527 8.275 -1.655 -3.035 -3.965 -4.535 -4.535 4.345 -6.155 -6.155 7.1181 7.965 8.1919 -7.655 6 5 8 8 6 8 8 8 8 8 8 8 8 8 8 14 16 19 19 23 24 25 28 28 30 31 35 36 37 38 10 9 24 25 13 30 31 35 36 33 33 37 38 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 847 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371F07BB800400000000000000000000000000000000000306000000000000000014000001E04100800000C2CC5D804B20E82C00208880221D218000200002020100888818E08880A6632A2913394700024D61198980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>R</I>)-2-[[2-[[2-[[(2<I>R</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[2-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFGBQHOOROIVKG-BHIFYINESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.22571965 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N5O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCC[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](CC2=CC=C(C=C2)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 225 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.22571965 40 3 3 0 0 0 0 0 1 -1