C123H207LiN26O27 — CID 158105862
lithium;2-(1-aminocyclohexyl)-2-hydroxyacetamide;(2S,4S)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;cis-methyl (1S,3R)-3-azidocyclopentane-1-carboxylate;cis-methyl (1S,3R)-3-[5-(2-hydroxypropan-2-yl)triazol-1-yl]cyclopentane-1-carboxylate;(2R)-3-cyclohexyl-2-methylpropanoic acid;(2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylic acid;methane;2-methylbut-3-yn-2-ol;methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;hydroxide (PubChem CID 158105862) has the molecular formula C123H207LiN26O27 and a molecular weight of 2489.10 g/mol. Its IUPAC name is lithium;2-(1-aminocyclohexyl)-2-hydroxyacetamide;(2S,4S)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;cis-methyl (1S,3R)-3-azidocyclopentane-1-carboxylate;cis-methyl (1S,3R)-3-[5-(2-hydroxypropan-2-yl)triazol-1-yl]cyclopentane-1-carboxylate;(2R)-3-cyclohexyl-2-methylpropanoic acid;(2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylic acid;methane;2-methylbut-3-yn-2-ol;methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;hydroxide.
| Compound Name | lithium;2-(1-aminocyclohexyl)-2-hydroxyacetamide;(2S,4S)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;cis-methyl (1S,3R)-3-azidocyclopentane-1-carboxylate;cis-methyl (1S,3R)-3-[5-(2-hydroxypropan-2-yl)triazol-1-yl]cyclopentane-1-carboxylate;(2R)-3-cyclohexyl-2-methylpropanoic acid;(2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylic acid;methane;2-methylbut-3-yn-2-ol;methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;hydroxide |
|---|---|
| PubChem CID | 158105862 |
| Molecular Formula | C123H207LiN26O27 |
| Molecular Weight | 2489.10 g/mol |
| Exact Mass | 2487.58 |
| IUPAC Name | lithium;2-(1-aminocyclohexyl)-2-hydroxyacetamide;(2S,4S)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;cis-methyl (1S,3R)-3-azidocyclopentane-1-carboxylate;cis-methyl (1S,3R)-3-[5-(2-hydroxypropan-2-yl)triazol-1-yl]cyclopentane-1-carboxylate;(2R)-3-cyclohexyl-2-methylpropanoic acid;(2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylic acid;methane;2-methylbut-3-yn-2-ol;methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxylate;hydroxide |
| SMILES | C.C#CC(C)(C)O.COC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1.COC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@H](C)CC1CCCCC1.COC(=O)[C@H]1CC[C@@H](N=[N+]=[N-])C1.COC(=O)[C@H]1CC[C@@H](n2nncc2C(C)(C)O)C1.C[C@H](CC1CCCCC1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(O)C(N)=O)CCCCC1.C[C@H](CC1CCCCC1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)O.C[C@H](CC1CCCCC1)C(=O)O.NC(=O)C(O)C1(N)CCCCC1.[Li+].[OH-] |
| InChI | InChI=1S/C28H46N6O5.C21H34N4O4.C20H32N4O4.C12H19N3O3.C11H18N4O3.C10H18O2.C8H16N2O2.C7H11N3O2.C5H8O.CH4.Li.H2O/c1-18(14-19-10-6-4-7-11-19)26(38)33-17-20(34-22(16-30-32-34)27(2,3)39)15-21(33)25(37)31-28(23(35)24(29)36)12-8-5-9-13-28;1-14(10-15-8-6-5-7-9-15)19(26)24-13-16(11-17(24)20(27)29-4)25-18(12-22-23-25)21(2,3)28;1-13(9-14-7-5-4-6-8-14)18(25)23-12-15(10-16(23)19(26)27)24-17(11-21-22-24)20(2,3)28;1-12(2,17)10-7-13-14-15(10)9-5-4-8(6-9)11(16)18-3;1-11(2,17)9-6-13-14-15(9)7-4-8(12-5-7)10(16)18-3;1-8(10(11)12)7-9-5-3-2-4-6-9;9-7(12)6(11)8(10)4-2-1-3-5-8;1-12-7(11)5-2-3-6(4-5)9-10-8;1-4-5(2,3)6;;;/h16,18-21,23,35,39H,4-15,17H2,1-3H3,(H2,29,36)(H,31,37);12,14-17,28H,5-11,13H2,1-4H3;11,13-16,28H,4-10,12H2,1-3H3,(H,26,27);7-9,17H,4-6H2,1-3H3;6-8,12,17H,4-5H2,1-3H3;8-9H,2-7H2,1H3,(H,11,12);6,11H,1-5,10H2,(H2,9,12);5-6H,2-4H2,1H3;1,6H,2-3H3;1H4;;1H2/q;;;;;;;;;;+1;/p-1/t18-,20+,21+,23?;14-,16+,17+;13-,15+,16+;8-,9+;7-,8-;8-;;5-,6+;;;;/m111001.0..../s1 |
| InChIKey | FPUYODHSCAUHPF-OGQZPVCWSA-M |
| XLogP | 8.95 |
| TPSA | 788.21 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2489.10 |
| LogP ≤ 5 | 8.95 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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