445114 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 15 8 8 8 8 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 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 4 4 5 5 6 6 7 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 32 33 34 34 35 35 36 36 37 3 7 8 12 18 19 19 15 51 16 52 17 53 64 24 31 71 31 21 50 24 25 55 32 33 66 16 17 38 18 39 19 40 20 41 42 43 44 45 22 24 46 23 47 48 26 27 49 28 31 54 56 57 58 59 60 61 29 62 63 30 33 32 34 35 65 36 67 37 68 37 69 70 1 1 2 1 1 1 1 1 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 2 1 2 2 1 1 1 1 1 2 1 1 15 4 17 16 38 2 1 16 5 18 15 39 2 1 17 6 19 15 40 2 1 18 2 20 16 41 2 1 19 2 3 17 42 1 1 21 12 22 24 46 1 1 25 13 28 31 54 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 6.001 4.269 6.001 4.269 2.5369 6.001 7.001 5.001 7.7331 6.8671 7.7331 6.001 6.001 5.635 4.269 3.403 5.135 3.403 5.135 2.5369 6.8671 7.7331 8.5991 6.8671 6.001 9.4651 8.5991 5.135 5.135 4.3303 6.8671 4.6409 5.9397 3.3518 3.9731 2.6839 2.9946 3.732 3.403 5.135 3.403 5.135 2.8469 2 2.2269 6.3301 7.3346 8.1316 8.5991 5.4641 3.732 2 6.001 6.538 5.4641 9.1551 10.0021 9.7751 9.2191 8.5991 7.9791 4.5244 4.923 7.311 6.5291 6.0012 3.1592 4.1657 2.0773 2.5805 7.404 -1.7342 -2.7342 -2.7342 -5.7342 -4.7342 -4.7342 -1.7342 -1.7342 1.2658 3.7658 2.2658 -0.7342 1.2658 5.2956 -4.7342 -4.2342 -4.2342 -3.2342 -3.2342 -2.7342 -0.2342 -0.7342 -0.2342 0.7658 2.2658 -0.7342 0.7658 2.7658 3.7658 4.3494 2.7658 5.2999 4.3494 4.1432 6.0442 4.8875 5.838 -5.0442 -4.8542 -4.8542 -2.6142 -2.6142 -2.1973 -2.4242 -3.2712 0.0758 -1.2092 -1.2092 -0.8542 -0.4242 -6.0442 -4.4242 -5.3542 1.9558 0.9558 -1.2712 -1.0442 -0.1973 0.7658 1.3858 0.7658 2.8734 2.1832 -2.2712 4.1568 5.7959 3.5538 6.6335 4.7596 6.2995 4.0758 8 8 6 5 6 6 5 6 5 8 8 8 8 8 8 8 8 14 14 15 16 17 18 19 21 25 29 29 30 30 32 34 35 36 32 33 4 5 6 20 3 12 13 30 33 32 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 848 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C0200000000000000000000000000016000000034400000000000005801F000001E00108820000D3CF19E073EC8F2C99710A84335F75C8082802031022008D9A1B864981B70F2C091B1966008659600DFC807D8F9F68E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[hydroxy-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]phosphoryl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[hydroxy-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxidanyl-phosphoryl]amino]pentanoyl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPHBZEQOLSRPAK-XLCYBJAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.19818129 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H34N3O10P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.19818129 37 7 7 0 0 0 0 0 1 -1