1142879 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 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 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 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 30 31 31 32 33 33 34 34 35 35 36 37 37 39 39 39 40 40 40 19 23 28 31 29 31 36 39 38 40 13 19 52 20 22 23 10 11 25 32 12 32 14 15 41 16 42 43 17 44 45 18 46 47 18 48 49 50 51 20 21 53 54 55 56 24 57 58 25 26 27 59 60 28 61 30 62 29 30 63 64 65 33 34 35 36 66 37 67 38 38 68 69 70 71 72 73 74 2 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 20 8 21 19 53 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 5.4641 8.0622 11.6065 11.6065 2.6655 3.479 4.5981 7.1962 6.3301 5.5211 7.1391 6.8301 3.732 2.866 3.732 2 2.866 2 5.4641 6.3301 6.3301 8.0622 7.1962 8.9282 6.3301 9.7942 8.9282 10.6603 10.6603 9.7942 12.1901 5.8301 5.2423 4.2478 5.6491 3.66 5.0613 4.0668 2.0777 3.8857 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 4.5981 6.8671 6.9501 6.3301 5.7101 8.4607 7.6636 6.1181 5.7196 9.7942 8.3913 9.7942 12.651 12.651 3.9956 6.2657 5.3135 1.5761 1.7133 2.5793 3.3193 4.1379 4.4521 2.3442 1.8442 3.649 2.0395 -2.1036 -3.9307 3.8442 3.3442 0.8442 0.2564 0.2564 -0.6946 3.3442 3.8442 2.3442 3.3442 1.8442 2.3442 3.3442 3.8442 4.8442 3.8442 2.3442 3.3442 1.8442 3.8442 2.3442 3.3442 2.3442 1.8442 2.8442 -0.6946 -1.5036 -1.3991 -2.4172 -2.2081 -3.2262 -3.1217 -2.9126 -4.8442 3.9642 4.3192 4.3192 1.7616 2.4519 3.9268 3.2366 1.3693 1.3693 2.4519 1.7616 4.4642 4.1542 4.8442 5.4642 4.8442 4.3192 4.3192 2.4268 1.7366 4.4642 2.0342 1.2242 2.4295 3.259 -0.8327 -2.482 -3.7926 -2.5482 -3.4142 -3.277 -5.0964 -5.4106 -4.5921 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 20 24 24 26 27 28 29 33 33 34 35 36 37 10 11 32 12 32 8 26 27 28 30 29 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001624000003060C000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclohexylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclohexylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclohexyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-piperonyl-amino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N6O6/c1-18(28(36)29-21-7-5-4-6-8-21)33(15-19-9-11-23-25(13-19)40-17-39-23)26(35)16-34-31-27(30-32-34)20-10-12-22(37-2)24(14-20)38-3/h9-14,18,21H,4-8,15-17H2,1-3H3,(H,29,36)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZYLKIWYZAOHEA-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.25398283 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC(=C(C=C5)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)NC1CCCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC(=C(C=C5)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.25398283 40 1 1 0 0 0 0 0 1 -1