C128H163FN12O32 — CID 157319449
(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-N-[(2S)-3-(3-fluoro-4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 157319449) has the molecular formula C128H163FN12O32 and a molecular weight of 2400.76 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-N-[(2S)-3-(3-fluoro-4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.
| Compound Name | (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-N-[(2S)-3-(3-fluoro-4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide |
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| PubChem CID | 157319449 |
| Molecular Formula | C128H163FN12O32 |
| Molecular Weight | 2400.76 g/mol |
| Exact Mass | 2399.15 |
| IUPAC Name | (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-N-[(2S)-3-(3-fluoro-4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide |
| SMILES | COc1cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc(OC)c1.COc1cc(O)cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c1.COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(O)c(F)c2)C(=O)[C@@]2(C)CO2)cc1.C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |
| InChI | InChI=1S/C33H43N3O8.C32H40FN3O8.C32H41N3O8.C31H39N3O8/c1-22(14-25(37)20-36-10-12-43-13-11-36)31(39)35-29(18-24-15-26(41-3)19-27(16-24)42-4)32(40)34-28(30(38)33(2)21-44-33)17-23-8-6-5-7-9-23;1-20(34-29(39)18-36-10-12-43-13-11-36)28(38)17-23(14-21-4-7-24(42-3)8-5-21)31(41)35-26(30(40)32(2)19-44-32)16-22-6-9-27(37)25(33)15-22;1-21(13-25(37)19-35-9-11-42-12-10-35)30(39)34-28(17-23-14-24(36)18-26(15-23)41-3)31(40)33-27(29(38)32(2)20-43-32)16-22-7-5-4-6-8-22;1-20(12-25(37)18-34-8-10-41-11-9-34)29(39)33-27(16-22-13-23(35)17-24(36)14-22)30(40)32-26(28(38)31(2)19-42-31)15-21-6-4-3-5-7-21/h5-9,15-16,19,22,28-29H,10-14,17-18,20-21H2,1-4H3,(H,34,40)(H,35,39);4-9,15,20,23,26,37H,10-14,16-19H2,1-3H3,(H,34,39)(H,35,41);4-8,14-15,18,21,27-28,36H,9-13,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39);3-7,13-14,17,20,26-27,35-36H,8-12,15-16,18-19H2,1-2H3,(H,32,40)(H,33,39)/t22-,28+,29+,33-;20-,23+,26-,32+;21-,27+,28+,32-;20-,26+,27+,31-/m1011/s1 |
| InChIKey | BDZJGEIHZKVEOR-QYOZKEEUSA-N |
| XLogP | 5.90 |
| TPSA | 587.20 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2400.76 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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