C117H146N16O14S6 — CID 159050351
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylnaphthalen-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;sulfur dioxide (PubChem CID 159050351) 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-ethylnaphthalen-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;sulfur dioxide.
| Compound Name | (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylnaphthalen-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;sulfur dioxide |
|---|---|
| PubChem CID | 159050351 |
| 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-ethylnaphthalen-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;sulfur dioxide |
| SMILES | CCc1ccc2ccccc2c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)n1.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(-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.O=S=O |
| InChI | InChI=1S/C31H40N4O2S.C30H38N4O4S2.2C28H34N4O3S.O2S/c1-4-21-16-17-22-11-8-9-14-24(22)27(21)25-19-38-30(33-25)26-15-10-18-35(26)31(37)28(23-12-6-5-7-13-23)34-29(36)20(2)32-3;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;1-3-2/h8-9,11,14,16-17,19-20,23,26,28,32H,4-7,10,12-13,15,18H2,1-3H3,(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 | JXEMBLDKBSUFKK-ZPTBUUGZSA-N |
| XLogP | 18.19 |
| TPSA | 384.06 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2192.95 |
| LogP ≤ 5 | 18.19 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |