54185540 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 16 16 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 21 21 21 22 22 23 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 24 67 25 32 14 16 20 26 33 26 13 17 47 20 21 54 19 59 60 11 12 15 34 13 35 36 14 37 38 39 40 41 42 43 44 45 18 20 46 19 48 49 22 50 51 24 52 23 26 53 27 28 25 55 56 57 58 61 62 29 63 30 64 31 65 31 66 68 69 70 71 72 73 74 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 10 11 12 15 34 1 1 16 3 18 20 46 3 1 19 9 17 24 52 3 1 21 8 23 26 53 1 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 12.3923 2.866 4.5981 2.866 5.4641 6.3301 9.7942 4.5981 12.3923 7.1962 8.0622 6.3301 8.9282 5.4641 7.1962 3.732 10.6603 2.866 11.5263 3.732 4.5981 2.866 3.732 11.5263 3.732 5.4641 3.732 2 3.732 2 2.866 2.866 6.3301 6.6592 7.6636 8.4607 5.9316 6.7287 9.3267 8.5297 5.8626 5.0656 7.8162 7.1962 6.5762 3.732 9.7942 11.0588 10.2617 2.654 2.2554 12.0632 5.135 5.135 3.1215 3.52 10.9157 11.3142 12.9292 12.3923 4.3426 3.9441 4.269 1.4631 4.269 1.4631 12.3923 2.866 3.486 2.866 2.246 6.6401 6.8671 6.0201 -3 3.5 -1.5 0.5 3 1.5 -1.5 0.5 -1 -1 -1.5 -1.5 -1 -1 0 -1 -1 -1.5 -1.5 0 1.5 -2.5 2 -2.5 3 2 -3 -3 -4 -4 -4.5 4.5 3.5 -0.69 -1.975 -1.975 -1.975 -1.975 -0.5251 -0.5251 -0.5251 -0.5251 0 0.62 0 -1.62 -2.12 -0.5251 -0.5251 -0.9174 -1.6077 -1.81 1.19 0.19 2.1077 1.4174 -2.3923 -3.0826 -1.31 -0.38 2.8923 3.5826 -2.69 -2.69 -4.31 -4.31 -3.62 -5.12 4.5 5.12 4.5 2.9631 3.81 4.0369 5 3 3 5 8 8 8 8 8 8 10 16 19 21 22 22 27 28 29 30 15 18 9 8 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800600000000000000000000000000000000000300000000000000000010000001E04100000000D3CE5D806B20882C0040C880221D21802020000200010088881C800880A6032A0913497200024D60198880798D8A28E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(3S)-5-[(2-amino-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(3S)-5-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>S</I>)-2-[[2-[(3<I>S</I>)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(3S)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(3S)-5-[(2-azanyl-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(3S)-5-[(2-amino-3-mercapto-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H41N3O4S2/c1-18(9-12-26-16-20(25)17-32)10-13-31-22(15-19-7-5-4-6-8-19)23(28)27-21(11-14-33-3)24(29)30-2/h4-8,18,20-22,26,32H,9-17,25H2,1-3H3,(H,27,28)/t18-,20?,21-,22?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEVHJRQELAEDND-YOLZPYMBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.25384914 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H41N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.25384914 33 4 2 2 0 0 0 0 1 -1