C127H189N11O21 — CID 158941748
2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 158941748) has the molecular formula C127H189N11O21 and a molecular weight of 2205.96 g/mol. Its IUPAC name is 2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
| Compound Name | 2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 158941748 |
| Molecular Formula | C127H189N11O21 |
| Molecular Weight | 2205.96 g/mol |
| Exact Mass | 2204.41 |
| IUPAC Name | 2-adamantyl (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;2-adamantyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpyrrolidine-1-carboxylate;2-adamantyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpyrrolidine-1-carboxylate;(5-carbamoyl-2-adamantyl) (2S,3R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate |
| SMILES | CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)[C@H]1Cc1ccccc1.CC(C)[C@@]1(NC(=O)OC(C)(C)C)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.CC(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)OC1C2CC3CC(C2)CC1C3 |
| InChI | InChI=1S/C28H39N3O5.C27H38N2O4.C26H36N2O4.2C23H38N2O4/c1-27(2,3)36-25(33)30-21-9-10-31(22(21)13-17-7-5-4-6-8-17)26(34)35-23-19-11-18-12-20(23)16-28(14-18,15-19)24(29)32;1-27(2,3)33-25(30)28-22-9-10-29(23(22)16-17-7-5-4-6-8-17)26(31)32-24-20-12-18-11-19(14-20)15-21(24)13-18;1-26(2,3)32-24(29)27-21-9-10-28(22(21)18-7-5-4-6-8-18)25(30)31-23-19-12-16-11-17(14-19)15-20(23)13-16;1-14(2)23(24-20(26)29-22(3,4)5)6-7-25(13-23)21(27)28-19-17-9-15-8-16(11-17)12-18(19)10-15;1-13(2)19-18(24-21(26)29-23(3,4)5)6-7-25(19)22(27)28-20-16-9-14-8-15(11-16)12-17(20)10-14/h4-8,18-23H,9-16H2,1-3H3,(H2,29,32)(H,30,33);4-8,18-24H,9-16H2,1-3H3,(H,28,30);4-8,16-17,19-23H,9-15H2,1-3H3,(H,27,29);14-19H,6-13H2,1-5H3,(H,24,26);13-20H,6-12H2,1-5H3,(H,24,26)/t18?,19?,20?,21-,22+,23?,28?;18?,19?,20?,21?,22-,23+,24?;16?,17?,19?,20?,21-,22+,23?;15?,16?,17?,18?,19?,23-;14?,15?,16?,17?,18-,19+,20?/m11111/s1 |
| InChIKey | JKIJGXXMLAXXGE-HYMOEIGLSA-N |
| XLogP | 23.60 |
| TPSA | 382.44 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2205.96 |
| LogP ≤ 5 | 23.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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