56832491 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 17 14 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 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 2 2 2 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 31 31 31 32 32 34 35 35 36 37 37 38 39 39 39 40 41 41 42 42 43 43 44 44 45 45 46 3 11 18 19 16 15 34 30 33 40 13 14 30 28 39 40 33 36 89 20 21 22 14 15 29 47 16 31 48 49 50 28 51 52 53 23 24 33 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 25 70 71 26 72 73 27 74 75 27 76 77 78 79 80 81 82 83 84 32 85 86 87 34 35 37 36 88 38 38 90 91 92 93 94 41 42 43 44 95 45 96 46 97 46 98 1 1 1 1 1 1 1 1 2 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 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 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 14 29 15 47 2 1 13 8 16 31 48 1 1 15 4 28 12 51 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 2 13.4743 12.9743 7.8612 10.7987 6.9161 6.1225 10.4743 6.5708 8.6325 13.9743 9.1677 11.4743 10.0916 8.2438 11.9743 7.9758 14.3403 12.6083 14.4743 14.8403 13.1083 7.1848 8.9012 7.3192 9.0355 8.2445 7.5367 9.1677 10.0916 11.9743 9.1677 7.8415 8.2438 9.3196 8.4981 7.4078 7.5358 6.312 5.8637 4.8978 4.639 4.1907 3.673 3.2247 2.9659 9.6832 11.1643 10.7063 10.1725 7.6358 12.0819 11.3917 7.4021 14.0303 14.8772 14.6503 12.9183 12.0713 12.2983 15.0112 14.7843 13.9373 14.5303 15.3772 15.1503 13.4183 12.5713 12.7983 6.8964 6.5942 9.5207 9.033 6.6996 7.1873 9.3239 9.6261 7.9134 8.7032 8.0446 7.2747 9.7877 9.1677 8.5477 11.4373 12.2843 12.5112 9.8951 9.2062 6.8378 7.0424 5.7131 6.1515 6.9109 5.0774 4.3511 3.5126 2.7863 3.0885 3.7765 2.9105 2.0445 0.4135 -2.1567 5.0897 2.0445 3.4166 -1.924 4.6426 3.351 2.0445 2.9684 2.9684 2.9105 -3.5267 3.2765 4.2765 5.5086 4.1426 5.1426 -4.1385 -3.9058 -5.1295 -4.8968 -5.5086 3.6755 4.351 1.1206 1.1785 0.7379 -2.5358 1.1206 -0.2926 -0.933 0.4993 -0.5344 2.4507 4.1238 3.8649 2.899 4.572 2.6402 4.3132 3.3473 3.6955 1.5076 3.0493 3.5831 2.8474 3.5211 3.1226 -3.2917 2.7396 2.9665 3.8135 4.8135 4.5865 3.7396 5.1986 6.0455 5.8186 3.6056 3.8326 4.6795 5.6795 5.4526 4.6056 -3.5897 -4.3272 -3.9305 -3.3 -5.1048 -5.7353 -5.4456 -4.7081 -6.0328 -5.9257 4.0311 4.2374 4.351 4.971 4.351 0.8685 0.6415 1.4885 -0.5232 -2.159 0.7432 -0.91 2.6112 1.8518 2.2903 2.4606 5.1709 2.0413 4.7516 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 12 13 15 32 32 34 35 36 37 41 41 42 43 44 45 29 31 28 34 35 37 36 38 38 42 43 44 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38080400000000000000000000000000000000003060C0000000160000014000001E12100040000D3EE1B82672C683C004018802255250008208002527000888010E6EC80E2636C5B79B873968E6F611D8E987BCC8208E04400040000800000880008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-8-(cyclohexanecarbonylamino)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-chloro-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-[[cyclohexyl(oxo)methyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-chloro-N-methylbenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[(2<I>R</I>,3<I>R</I>)-5-[(2<I>R</I>)-1-[<I>tert</I>-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(cyclohexanecarbonylamino)-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]-4-chloro-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(cyclohexanecarbonylamino)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-chloro-N-methylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(cyclohexylcarbonylamino)-3-methyl-6-oxidanylidene-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-chloranyl-N-methyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-8-(cyclohexanecarbonylamino)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-chloro-N-methyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H52ClN3O5Si/c1-24-21-40(25(2)23-44-46(7,8)36(3,4)5)35(43)30-20-29(38-33(41)26-12-10-9-11-13-26)18-19-31(30)45-32(24)22-39(6)34(42)27-14-16-28(37)17-15-27/h14-20,24-26,32H,9-13,21-23H2,1-8H3,(H,38,41)/t24-,25-,32+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QYVQBRFDXPCDST-VJQVOXFUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.3364760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H52ClN3O5Si Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)OC1CN(C)C(=O)C4=CC=C(C=C4)Cl)C(C)CO[Si](C)(C)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO[Si](C)(C)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.3364760 46 3 3 0 0 0 0 0 1 -1