C219H265F4N16NaO37S — CID 158633436
sodium;benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate;5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(E,2S)-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 158633436) has the molecular formula C219H265F4N16NaO37S and a molecular weight of 3844.65 g/mol. Its IUPAC name is sodium;benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate;5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(E,2S)-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide.
| Compound Name | sodium;benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate;5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(E,2S)-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide |
|---|---|
| PubChem CID | 158633436 |
| Molecular Formula | C219H265F4N16NaO37S |
| Molecular Weight | 3844.65 g/mol |
| Exact Mass | 3841.89 |
| IUPAC Name | sodium;benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate;5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(E,2S)-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide |
| SMILES | C/C(C#N)=C/[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)CC(C)C.C/C=C/[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(C)on1)CC(C)C.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C#N.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C(F)(F)F.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)S(=O)(=O)[O-].Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCCC2=O)no1.[Na+] |
| InChI | InChI=1S/C40H47N3O5.C38H45F3N2O6.C38H45N3O6.C37H46N2O9S.C36H45N3O5.C30H38FN3O6.Na/c1-27(2)20-33(39(46)42-34(21-28(3)25-41)22-32-15-8-10-19-37(32)44)24-38(45)36(43-40(47)48-26-29-12-5-4-6-13-29)23-31-17-11-16-30-14-7-9-18-35(30)31;1-24(2)19-29(36(47)42-32(35(46)38(39,40)41)21-28-14-7-9-18-33(28)44)22-34(45)31(43-37(48)49-23-25-11-4-3-5-12-25)20-27-16-10-15-26-13-6-8-17-30(26)27;1-25(2)19-30(37(45)40-33(36(44)23-39)21-29-14-7-9-18-34(29)42)22-35(43)32(41-38(46)47-24-26-11-4-3-5-12-26)20-28-16-10-15-27-13-6-8-17-31(27)28;1-24(2)19-29(35(42)38-32(36(43)49(45,46)47)21-28-14-7-9-18-33(28)40)22-34(41)31(39-37(44)48-23-25-11-4-3-5-12-25)20-27-16-10-15-26-13-6-8-17-30(26)27;1-5-11-29(20-27-13-7-9-17-33(27)40)37-35(42)28(18-23(2)3)22-34(41)31(38-36(43)32-19-24(4)44-39-32)21-26-15-10-14-25-12-6-8-16-30(25)26;1-18(2)12-22(29(38)32-24(17-35)15-21-6-4-5-7-27(21)36)16-28(37)25(14-20-8-10-23(31)11-9-20)33-30(39)26-13-19(3)40-34-26;/h4-7,9,11-14,16-18,21,27,32-34,36H,8,10,15,19-20,22-24,26H2,1-3H3,(H,42,46)(H,43,47);3-6,8,10-13,15-17,24,28-29,31-32,35,46H,7,9,14,18-23H2,1-2H3,(H,42,47)(H,43,48);3-6,8,10-13,15-17,25,29-30,32-33,36,44H,7,9,14,18-22,24H2,1-2H3,(H,40,45)(H,41,46);3-6,8,10-13,15-17,24,28-29,31-32,36,43H,7,9,14,18-23H2,1-2H3,(H,38,42)(H,39,44)(H,45,46,47);5-6,8,10-12,14-16,19,23,27-29,31H,7,9,13,17-18,20-22H2,1-4H3,(H,37,42)(H,38,43);8-11,13,17-18,21-22,24-25H,4-7,12,14-16H2,1-3H3,(H,32,38)(H,33,39);/q;;;;;;+1/p-1/b28-21-;;;;11-5+;;/t32-,33+,34+,36-;28-,29+,31-,32-,35?;29-,30+,32-,33-,36?;28-,29+,31-,32-,36?;27-,28+,29+,31-;21-,22+,24-,25-;/m000000./s1 |
| InChIKey | HZLXHPFLNWSIMT-AQIDWSCDSA-M |
| XLogP | 32.10 |
| TPSA | 825.56 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 278 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3844.65 |
| LogP ≤ 5 | 32.10 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 41 |