C153H192FN11O29 — CID 167664686
benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate (PubChem CID 167664686) has the molecular formula C153H192FN11O29 and a molecular weight of 2668.26 g/mol. Its IUPAC name is benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate.
| Compound Name | benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate |
|---|---|
| PubChem CID | 167664686 |
| Molecular Formula | C153H192FN11O29 |
| Molecular Weight | 2668.26 g/mol |
| Exact Mass | 2666.39 |
| IUPAC Name | benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate |
| SMILES | CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnccn1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCC1=O.COC(=O)C1O[C@H]1[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)CC(C)C |
| InChI | InChI=1S/C36H42N2O6.C33H42N2O7.C32H41NO6.C28H34FN5O5.C24H33NO5/c1-24(2)18-29(35(42)37-30(22-39)19-28-15-9-17-33(28)40)21-34(41)32(38-36(43)44-23-25-10-4-3-5-11-25)20-27-14-8-13-26-12-6-7-16-31(26)27;1-22(2)16-26(32(40)34-27(20-36)18-25-10-6-7-11-30(25)38)19-31(39)29(17-23-12-14-28(37)15-13-23)35-33(41)42-21-24-8-4-3-5-9-24;1-19(2)15-24(18-28(35)20(3)16-22-11-7-10-21-9-5-6-13-25(21)22)31(36)33-26(17-23-12-8-14-27(23)34)29-30(39-29)32(37)38-4;1-17(2)11-20(27(38)33-22(16-35)13-19-7-8-32-26(19)37)14-25(36)23(12-18-3-5-21(29)6-4-18)34-28(39)24-15-30-9-10-31-24;1-17(2)12-20(14-23(28)30-16-18-8-4-3-5-9-18)24(29)25-21(15-26)13-19-10-6-7-11-22(19)27/h3-8,10-14,16,22,24,28-30,32H,9,15,17-21,23H2,1-2H3,(H,37,42)(H,38,43);3-5,8-9,12-15,20,22,25-27,29,37H,6-7,10-11,16-19,21H2,1-2H3,(H,34,40)(H,35,41);5-7,9-11,13,19-20,23-24,26,29-30H,8,12,14-18H2,1-4H3,(H,33,36);3-6,9-10,15-17,19-20,22-23H,7-8,11-14H2,1-2H3,(H,32,37)(H,33,38)(H,34,39);3-5,8-9,15,17,19-21H,6-7,10-14,16H2,1-2H3,(H,25,29)/t28-,29+,30-,32-;25-,26+,27-,29-;20-,23-,24+,26-,29-,30?;19-,20+,22-,23-;19-,20+,21-/m00000/s1 |
| InChIKey | SLLOLVQRLHAZOC-ZGBJVHOHSA-N |
| XLogP | 20.65 |
| TPSA | 596.34 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2668.26 |
| LogP ≤ 5 | 20.65 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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