6918276 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 76 77 78 79 80 81 82 16 16 8 8 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 26 26 27 27 29 29 30 30 31 31 31 32 32 32 33 33 34 34 35 36 36 36 37 37 37 6 7 26 31 25 72 14 18 23 28 32 28 12 17 44 22 23 62 19 65 66 13 14 38 15 16 39 40 41 20 42 43 45 46 47 19 48 49 21 23 50 25 51 52 53 54 27 55 56 24 28 57 26 58 59 60 61 63 64 29 30 33 67 34 68 69 70 71 36 37 73 35 74 35 75 76 77 78 79 80 81 82 2 2 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 12 9 13 14 38 1 1 13 12 16 15 39 2 1 18 3 21 23 50 1 1 19 11 25 17 51 2 1 22 10 24 28 57 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 75 76 77 78 79 80 81 82 2.866 9.7942 4.5981 2.866 5.4641 3.366 2.366 6.3301 7.1962 4.5981 9.7942 6.3301 6.3301 5.4641 7.1962 5.4641 8.0622 3.732 8.9282 7.1962 2.866 4.5981 3.732 3.732 8.9282 3.732 2.866 5.4641 3.732 2 2 6.3301 3.732 2 2.866 6.3301 7.1962 6.8671 5.7932 5.8626 5.0656 7.8067 7.4082 7.1962 5.1541 4.9272 5.7741 7.6636 8.4607 3.732 9.4651 6.5762 7.1962 7.8162 2.654 2.2554 5.135 3.1215 3.52 8.7162 8.3176 5.135 4.3426 3.9441 10.3312 9.7942 4.269 1.4631 2.31 1.4631 1.69 9.7942 5.7932 4.269 1.4631 2.866 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 3.5 0.5 -1.5 0.5 3 4.366 2.634 1.5 -1 0.5 -1.5 -1.5 -2.5 -1 -3 -3 -1.5 -1 -1 -4 -1.5 1.5 0 2 0 3 -2.5 2 -3 -3 4 3.5 -4 -4 -4.5 4.5 3 -1.81 -2.19 -0.5251 -0.5251 -3.1077 -2.4174 -0.38 -2.4631 -3.31 -3.5369 -1.975 -1.975 -1.62 -0.69 -4 -4.62 -4 -0.9174 -1.6077 1.19 2.1077 1.4174 0.5826 -0.1077 0.19 2.8923 3.5826 -1.19 -2.12 -2.69 -2.69 4.5369 4.31 3.4631 1.12 3.81 -4.31 -4.31 -5.12 4.5 5.12 4.5 2.4631 2.69 3.5369 5 6 5 6 5 8 8 8 8 8 8 12 13 18 19 22 27 27 29 30 33 34 9 16 3 11 10 29 30 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3800600000000000000000000000000000000000300000000000000000010000001E04100000000D3CE5D806B20882C0040E880221D21872420000200010088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>R</I>)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22-,23+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGOKBMWPBDRDGN-IBXSQZDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.27497851 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H45N3O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 559.27497851 37 5 5 0 0 0 0 0 1 -1