C118H145F2N17O13S4 — CID 157100525
2-amino-3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid (PubChem CID 157100525) has the molecular formula C118H145F2N17O13S4 and a molecular weight of 2175.83 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid.
| Compound Name | 2-amino-3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid |
|---|---|
| PubChem CID | 157100525 |
| Molecular Formula | C118H145F2N17O13S4 |
| Molecular Weight | 2175.83 g/mol |
| Exact Mass | 2174.01 |
| IUPAC Name | 2-amino-3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid |
| SMILES | CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCOCC1.CCc1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)O)nc3ccccc23)cs1)C1CCCCC1.NC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1 |
| InChI | InChI=1S/C31H41N5O3S.C30H39N5O2S.C30H35N3O5S.C27H30F2N4O3S/c1-19(32-4)28(37)35-27(20-11-6-5-7-12-20)30(38)36-16-10-15-25(36)29-34-24(18-40-29)22-17-26(31(2,3)39)33-23-14-9-8-13-21(22)23;1-4-21-17-23(22-13-8-9-14-24(22)32-21)25-18-38-29(33-25)26-15-10-16-35(26)30(37)27(20-11-6-5-7-12-20)34-28(36)19(2)31-3;1-3-18(2)27(34)32-26(19-12-15-38-16-13-19)29(35)33-14-6-9-25(33)28-31-24(17-39-28)22-10-11-23(30(36)37)21-8-5-4-7-20(21)22;28-14-21(30)25(34)32-24(16-9-12-36-13-10-16)27(35)33-11-3-6-23(33)26-31-22(15-37-26)19-7-8-20(29)18-5-2-1-4-17(18)19/h8-9,13-14,17-20,25,27,32,39H,5-7,10-12,15-16H2,1-4H3,(H,35,37);8-9,13-14,17-20,26-27,31H,4-7,10-12,15-16H2,1-3H3,(H,34,36);4-5,7-8,10-11,17-19,25-26H,3,6,9,12-16H2,1-2H3,(H,32,34)(H,36,37);1-2,4-5,7-8,15-16,21,23-24H,3,6,9-14,30H2,(H,32,34)/t19-,25-,27-;19-,26-,27-;18-,25+,26+;21?,23-,24-/m0010/s1 |
| InChIKey | AFSDLZULSTXSTL-IPWUGFJRSA-N |
| XLogP | 19.44 |
| TPSA | 401.05 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2175.83 |
| LogP ≤ 5 | 19.44 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 25 |