C117H146N16O14S6 — CID 159260905
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(methylperoxysulfanylmethyl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylsulfonylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1R)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 159260905) has the molecular formula C117H146N16O14S6 and a molecular weight of 2192.95 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(methylperoxysulfanylmethyl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylsulfonylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1R)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.
| Compound Name | (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(methylperoxysulfanylmethyl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylsulfonylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1R)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide |
|---|---|
| PubChem CID | 159260905 |
| Molecular Formula | C117H146N16O14S6 |
| Molecular Weight | 2192.95 g/mol |
| Exact Mass | 2190.95 |
| IUPAC Name | (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(methylperoxysulfanylmethyl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylsulfonylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1R)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide |
| SMILES | CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(CSOOC)ccc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(S(C)(=O)=O)c3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCOCC1 |
| InChI | InChI=1S/C31H40N4O4S2.C30H38N4O4S2.2C28H34N4O3S/c1-20(32-2)29(36)34-28(22-11-5-4-6-12-22)31(37)35-17-9-14-26(35)30-33-25(19-40-30)27-23(18-41-39-38-3)16-15-21-10-7-8-13-24(21)27;1-19(31-2)28(35)33-27(20-10-5-4-6-11-20)30(36)34-17-9-14-25(34)29-32-24(18-39-29)22-15-16-26(40(3,37)38)23-13-8-7-12-21(22)23;2*1-18(29-2)26(33)31-25(20-12-15-35-16-13-20)28(34)32-14-6-11-24(32)27-30-23(17-36-27)22-10-5-8-19-7-3-4-9-21(19)22/h7-8,10,13,15-16,19-20,22,26,28,32H,4-6,9,11-12,14,17-18H2,1-3H3,(H,34,36);7-8,12-13,15-16,18-20,25,27,31H,4-6,9-11,14,17H2,1-3H3,(H,33,35);2*3-5,7-10,17-18,20,24-25,29H,6,11-16H2,1-2H3,(H,31,33)/t20-,26-,28-;19-,25-,27-;18-,24-,25+;18-,24-,25-/m0000/s1 |
| InChIKey | KWMKQURDUVWGMM-GPANRRIASA-N |
| XLogP | 19.02 |
| TPSA | 368.38 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2192.95 |
| LogP ≤ 5 | 19.02 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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