58802862 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 9 9 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 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 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 30 30 31 31 32 33 34 34 35 35 35 36 36 37 38 39 39 40 41 41 25 26 14 52 19 37 41 38 41 13 19 48 16 18 49 10 11 23 33 12 33 14 15 42 16 43 17 44 45 46 47 20 21 22 50 51 23 26 53 25 54 24 27 55 56 28 57 29 29 31 58 30 32 59 35 60 61 32 62 63 34 36 39 64 65 66 37 67 38 40 40 68 69 70 71 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 13 7 14 15 42 1 1 14 3 16 13 43 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 5.8417 8.6442 7.0172 10.5886 16.8911 16.8911 9.1873 6.2038 11.7642 12.4333 12.2642 13.2423 8.5996 7.605 9.0063 7.1983 8.4185 5.797 10.1819 8.8252 7.424 4.8025 10.7696 4.3958 6.8362 8.2375 4.2147 3.4013 7.2429 2.9945 3.2202 2.8135 13.3468 14.2129 2 15.0789 15.9449 15.9449 14.2129 15.0789 17.4748 8.3474 7.8572 9.5203 9.437 7.155 7.7999 8.9352 5.8393 5.7538 6.3986 6.4006 9.4418 7.1718 10.2124 10.9405 4.7602 4.4669 6.8785 2.9513 3.5961 2.8558 2.1969 1.9352 1.3834 2.0648 15.0789 13.6759 15.0789 17.9356 17.9356 2.2316 4.2678 0.6136 0.1181 -2.0316 -3.641 -0.8999 -1.2135 -1.4999 -2.2431 -0.6339 -0.8418 -0.0909 -0.1955 0.8226 -1.109 1.6316 -2.1271 -0.7954 2.5452 1.5271 -2.2316 -1.6044 -3.1451 2.3361 3.3542 -1.4226 -3.2497 3.2497 -4.1632 -1.5271 -2.4407 -1.8363 -2.3363 -4.2678 -1.8363 -2.3363 -3.3363 -3.3363 -3.8363 -2.8363 -0.6573 0.3709 0.4759 1.2686 -1.7275 -1.259 -1.4663 -0.7119 -2.7456 -2.2771 0.5488 2.61 0.9607 -1.8762 -2.2004 -3.6467 -0.8562 3.7513 -4.7817 -4.3132 -1.0255 -2.5055 -3.6511 -4.3326 -4.8844 -1.2163 -3.6463 -4.4563 -3.251 -2.4216 8 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 17 17 20 21 22 22 24 25 26 27 28 31 34 34 36 37 38 39 10 11 33 12 33 7 3 20 21 26 25 24 27 28 29 29 31 32 32 36 39 37 38 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000000000001624000003060C000000000004801D400001F00180800000C3CE19B0F331E86C00600AA022372300092080220A0001C88A0AE8C981F76A284F11BB4702A64DE119EA807B0D0F00E20000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(1R,2S)-1-[(3,5-difluorophenyl)methyl]-3-[(3-ethylphenyl)methylamino]-2-hydroxy-propyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-<I>N</I>-[(2<I>R</I>,3<I>S</I>)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-[(2R,3S)-1-[3,5-bis(fluoranyl)phenyl]-4-[(3-ethylphenyl)methylamino]-3-oxidanyl-butan-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(1R,2S)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxy-propyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H30F2N6O4/c1-2-18-4-3-5-19(8-18)14-32-15-25(38)24(11-20-9-22(30)13-23(31)10-20)33-28(39)16-37-35-29(34-36-37)21-6-7-26-27(12-21)41-17-40-26/h3-10,12-13,24-25,32,38H,2,11,14-17H2,1H3,(H,33,39)/t24-,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLEDWVDVEUMKNR-RPBOFIJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.22965978 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H30F2N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=CC=C1)CNCC(C(CC2=CC(=CC(=C2)F)F)NC(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=CC=C1)CNC[C@@H]([C@@H](CC2=CC(=CC(=C2)F)F)NC(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.22965978 41 2 2 0 0 0 0 0 1 -1