C199H252N18O47 — CID 158357405
2-benzyl-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]azetidine-1-carboxylate;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-[hydroxy-(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;6-methoxy-2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 158357405) has the molecular formula C199H252N18O47 and a molecular weight of 3648.28 g/mol. Its IUPAC name is 2-benzyl-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]azetidine-1-carboxylate;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-[hydroxy-(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;6-methoxy-2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.
| Compound Name | 2-benzyl-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]azetidine-1-carboxylate;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-[hydroxy-(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;6-methoxy-2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide |
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| PubChem CID | 158357405 |
| Molecular Formula | C199H252N18O47 |
| Molecular Weight | 3648.28 g/mol |
| Exact Mass | 3645.79 |
| IUPAC Name | 2-benzyl-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]azetidine-1-carboxylate;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-[hydroxy-(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;6-methoxy-2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide |
| SMILES | CC(NC(=O)CN1CCOCC1)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1.COCC(NC(=O)CN1CCOCC1)C(=O)CC(C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1)C(=O)c1ccc(OC)cc1.COc1ccc(C(=O)C(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1.COc1ccc(C(O)C(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCN2C(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1 |
| InChI | InChI=1S/C36H47N3O8.C35H45N3O8.C33H41N3O9.C32H41N3O8.C32H39N3O8.C31H39N3O6/c1-23(37-33(43)29-13-10-18-39(29)34(44)47-35(2,3)4)30(40)21-26(19-25-14-16-27(45-6)17-15-25)32(42)38-28(31(41)36(5)22-46-36)20-24-11-8-7-9-12-24;1-22(36-32(42)28-16-17-38(28)33(43)46-34(2,3)4)29(39)20-25(18-24-12-14-26(44-6)15-13-24)31(41)37-27(30(40)35(5)21-45-35)19-23-10-8-7-9-11-23;1-33(21-45-33)31(40)26(17-22-7-5-4-6-8-22)35-32(41)25(30(39)23-9-11-24(43-3)12-10-23)18-28(37)27(20-42-2)34-29(38)19-36-13-15-44-16-14-36;2*1-21(33-28(37)19-35-13-15-42-16-14-35)27(36)18-25(29(38)23-9-11-24(41-3)12-10-23)31(40)34-26(30(39)32(2)20-43-32)17-22-7-5-4-6-8-22;1-22(32-28(36)20-34-13-15-39-16-14-34)27(35)19-25(17-23-9-5-3-6-10-23)30(38)33-26(29(37)31(2)21-40-31)18-24-11-7-4-8-12-24/h7-9,11-12,14-17,23,26,28-29H,10,13,18-22H2,1-6H3,(H,37,43)(H,38,42);7-15,22,25,27-28H,16-21H2,1-6H3,(H,36,42)(H,37,41);4-12,25-27H,13-21H2,1-3H3,(H,34,38)(H,35,41);4-12,21,25-26,29,38H,13-20H2,1-3H3,(H,33,37)(H,34,40);4-12,21,25-26H,13-20H2,1-3H3,(H,33,37)(H,34,40);3-12,22,25-26H,13-21H2,1-2H3,(H,32,36)(H,33,38) |
| InChIKey | GTAWPGQQZRRVOJ-UHFFFAOYSA-N |
| XLogP | 12.55 |
| TPSA | 847.93 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 264 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3648.28 |
| LogP ≤ 5 | 12.55 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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