C96H104F9N13O19 — CID 159370065
tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide (PubChem CID 159370065) has the molecular formula C96H104F9N13O19 and a molecular weight of 1914.94 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide.
| Compound Name | tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide |
|---|---|
| PubChem CID | 159370065 |
| Molecular Formula | C96H104F9N13O19 |
| Molecular Weight | 1914.94 g/mol |
| Exact Mass | 1913.74 |
| IUPAC Name | tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide |
| SMILES | COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(N)=O)ccn2)cc1.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(N)=O)ccn1 |
| InChI | InChI=1S/C36H40F3N5O7.C36H39F3N4O8.C24H25F3N4O4/c1-35(2,3)51-34(48)43(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-41-29)18-28-30(31(40)45)44(32(28)46)33(47)42-17-5-6-25(21-42)24-9-13-27(14-10-24)50-36(37,38)39;1-35(2,3)51-34(48)42(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-40-29)18-28-30(32(45)46)43(31(28)44)33(47)41-17-5-6-25(21-41)24-9-13-27(14-10-24)50-36(37,38)39;1-14-11-15(8-9-29-14)12-19-20(21(28)32)31(22(19)33)23(34)30-10-2-3-17(13-30)16-4-6-18(7-5-16)35-24(25,26)27/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H2,40,45);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H2,28,32)/t2*25?,28-,30+;17?,19-,20+/m111/s1 |
| InChIKey | LJPXFULSDKMPHG-RWOOKRBBSA-N |
| XLogP | 15.31 |
| TPSA | 389.24 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 137 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.94 |
| LogP ≤ 5 | 15.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |