44483406 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 17 16 8 8 8 8 8 8 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 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 2 2 3 3 4 5 5 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 32 32 32 33 33 35 35 36 37 37 38 38 39 41 41 42 42 43 43 43 44 44 45 40 6 7 10 28 14 20 19 22 67 34 15 17 19 16 24 27 34 68 36 39 43 14 15 18 46 16 47 48 49 50 51 22 23 52 53 54 55 21 21 26 25 56 57 58 59 60 61 62 63 27 64 29 65 29 30 31 66 37 69 38 70 33 34 71 72 35 39 36 41 42 40 74 40 75 73 44 76 45 77 78 79 80 45 81 82 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 14 15 18 46 1 1 14 3 16 13 47 2 1 17 9 22 23 52 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 72 73 74 75 76 77 78 79 80 81 82 2 4.8284 6.8259 9.7634 11.939 4.1213 5.5355 5.8808 9.439 5.5355 7.5972 4.6335 8.1324 7.2086 9.0563 6.5015 10.439 8.1324 9.0563 7.2086 8.1324 10.939 10.939 5.2767 8.2843 6.3725 7.4628 4.1213 6.5005 3.1554 4.3801 6.9405 6.1495 6.8062 6.1802 5.2383 2.4483 3.673 5.1956 2.7071 6.942 5.0582 3.6339 6.7619 5.82 8.648 6.6005 9.671 9.1372 7.0093 6.2394 10.129 8.7524 8.1324 7.5124 11.0467 10.3564 10.4021 11.249 11.4759 4.6778 5.1162 5.8756 8.8598 5.8025 6.0072 12.249 8.1709 2.9949 4.979 7.2289 7.5311 4.9874 1.8494 3.8335 7.526 4.4742 3.6174 3.0141 3.6504 7.2342 5.7083 7.0258 4.1974 2.1181 0.4871 2.9841 3.4903 4.9045 -2.083 2.1181 3.4903 -1.8504 -4.6054 3.4247 3.042 3.042 3.7491 2.1181 4.4247 1.1942 1.1942 0.8115 2.9841 1.2521 2.5243 -0.219 0.5729 -0.8594 4.9045 -0.4608 4.6457 5.8704 -3.4531 -4.0649 -2.4622 -5.0585 -5.3943 5.3528 6.5775 -3.7854 6.3187 -5.7063 -6.378 -4.632 -6.69 -7.0258 3.7691 2.921 3.1229 3.6567 4.1047 4.311 1.5812 4.4247 5.0447 4.4247 3.5947 3.1962 0.9421 0.7151 1.5621 2.6848 1.9255 2.3639 -0.4496 0.8168 -0.8363 3.5211 -2.0854 4.0468 6.0309 -4.0019 -3.2644 -3.2014 5.1923 7.1764 -5.4982 -6.5862 -4.0122 -4.6484 -5.2517 -7.0916 -7.6357 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 17 20 20 21 25 26 27 28 28 30 31 33 33 35 35 36 37 38 41 42 44 36 39 18 16 23 21 26 25 27 29 29 30 31 37 38 35 39 36 41 42 40 40 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8004400000000000000000000000001600000003060C000000016005801F400001E06104800000D3EE1DE263EC7F3CC1602A80335775470C2883035272008D8393E6ED80E36F6C5B79B877968E6F611D8E987BCC9E09E80420040000A00000084008000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H37ClN4O6S/c1-21-17-38(22(2)20-39)33(41)28-16-25(35-32(40)15-23-18-36(3)29-8-6-5-7-27(23)29)11-14-30(28)44-31(21)19-37(4)45(42,43)26-12-9-24(34)10-13-26/h5-14,16,18,21-22,31,39H,15,17,19-20H2,1-4H3,(H,35,40)/t21-,22-,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DODOMVFYZBDRPB-ZGPNTQEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.2122338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H37ClN4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl)[C@H](C)CO 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 2021.05.07 652.2122338 45 3 3 0 0 0 0 0 1 -1