46196711 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 15 8 8 8 8 8 8 7 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 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 1 1 1 1 12 1 13 -1 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 34 35 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 44 44 44 45 45 45 5 6 7 34 22 24 32 39 40 14 24 57 19 22 59 17 32 66 12 33 13 15 22 46 16 47 48 25 26 49 18 24 50 21 51 52 20 27 53 23 54 55 28 29 56 30 31 58 60 61 62 63 64 65 34 67 68 69 70 71 72 73 74 75 76 77 78 79 33 35 80 81 36 82 83 37 38 41 84 42 85 44 86 87 45 88 89 43 90 43 91 92 93 94 95 96 97 98 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 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 14 8 15 22 46 1 1 17 10 18 24 50 1 1 19 9 20 27 53 1 1 33 11 35 32 80 2 1 27 19 67 34 81 1 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 12.0014 8.0622 5.4641 2.866 12.9862 11.8278 12.1751 6.3301 9.047 4.5981 4.5981 5.4641 6.3301 7.1962 6.8541 7.4969 4.5981 3.732 9.6898 9.3478 3.732 8.0622 9.9905 5.4641 7.1549 8.4817 10.6746 2.866 4.5981 9.6485 10.9753 3.732 3.732 11.0166 2.866 2.866 3.732 2 13.3282 12.5938 3.732 2 2.866 14.313 12.4202 7.1962 6.4556 6.3172 7.709 5.135 3.1215 3.52 9.9018 8.8108 8.9492 3.732 6.3301 10.2026 9.259 7.7375 6.9428 6.5723 8.3741 9.0923 8.5894 5.135 11.0731 3.176 2.3291 2.556 4.9081 5.135 4.2881 9.0659 9.4365 10.2311 11.083 11.5859 10.8677 3.732 10.6181 2.654 2.2554 4.269 1.4631 13.3282 12.7177 12.9038 13.1764 4.269 1.4631 2.866 14.4207 14.9236 14.2054 13.0307 12.3125 11.8096 2.0411 0.3465 2.8465 0.3465 2.2147 3.0259 1.0563 1.3465 1.5201 0.3465 -1.6535 -1.1535 -0.6535 1.8465 2.7862 3.5522 1.3465 1.8465 0.7541 -0.1856 2.8465 1.3465 -0.9516 1.8465 4.4919 3.3786 0.9278 3.3465 3.3465 -1.8913 -0.778 -0.1535 -1.1535 1.8674 -1.6535 -2.6535 -3.1535 -3.1535 3.1544 3.6687 -4.1535 -4.1535 -4.6535 3.3281 4.6535 1.2265 3.2611 2.4762 2.9696 1.0365 1.9542 1.2639 1.3367 0.1244 -0.6605 3.4665 0.7265 -0.369 2.1028 4.704 5.0745 4.2799 2.768 3.2709 3.9892 0.0365 0.4528 3.8834 3.6565 2.8096 2.8096 3.6565 3.8834 -1.6793 -2.4739 -2.1034 -1.3886 -0.6703 -0.1674 -1.7735 2.3424 -1.0709 -1.7612 -2.8435 -2.8435 3.7744 3.2621 3.1317 3.8807 -4.4635 -4.4635 -5.2735 2.7175 3.4358 3.9387 4.7612 5.2641 4.5458 5 5 6 5 8 8 8 8 8 8 14 17 19 33 36 36 37 38 41 42 8 10 9 11 37 38 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB802000000000000000000000000000000000000300000000000000000010000001E08180020000D28E99806320082C001108A42215210808200002000000888818800880860328091319420002096008888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azido-3-phenyl-propanoyl]amino]-N-[(1S)-1-[[(1S)-1-[(E)-2-diethoxyphosphorylvinyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azido-1-oxo-3-phenylpropyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-azido-3-phenylpropanoyl]amino]-<I>N</I>-[(2<I>S</I>)-1-[[(<I>E</I>,3<I>S</I>)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azido-3-phenyl-propanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methyl-hex-1-en-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azido-3-phenyl-propanoyl]amino]-N-[(1S)-1-[[(E,1S)-3-diethoxyphosphoryl-1-isobutyl-allyl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H53N6O6P/c1-9-43-45(42,44-10-2)17-16-26(18-22(3)4)34-30(39)27(19-23(5)6)35-31(40)28(20-24(7)8)36-32(41)29(37-38-33)21-25-14-12-11-13-15-25/h11-17,22-24,26-29H,9-10,18-21H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-16+/t26-,27+,28+,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAYLHNATMCXZSQ-KQROQYMGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.37642043 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H53N6O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOP(=O)(C=CC(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N=[N+]=[N-])OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOP(=O)(/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N=[N+]=[N-])OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.37642043 45 4 4 0 1 1 0 0 1 -1