C138H232N24O24P4 — CID 165078104
(3-tert-butylcyclobutyl) 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3-tert-butylcyclobutyl)oxy-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;[(1R)-1-cyclohexylethyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(1R)-1-cyclohexylethoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;3,3-dimethylpentyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3,3-dimethylpentoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;spiro[3.5]nonan-7-ylmethyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[2-methyl-1-oxo-1-(spiro[3.5]nonan-7-ylmethoxy)propan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 165078104) has the molecular formula C138H232N24O24P4 and a molecular weight of 2735.41 g/mol. Its IUPAC name is (3-tert-butylcyclobutyl) 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3-tert-butylcyclobutyl)oxy-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;[(1R)-1-cyclohexylethyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(1R)-1-cyclohexylethoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;3,3-dimethylpentyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3,3-dimethylpentoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;spiro[3.5]nonan-7-ylmethyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[2-methyl-1-oxo-1-(spiro[3.5]nonan-7-ylmethoxy)propan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.
| Compound Name | (3-tert-butylcyclobutyl) 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3-tert-butylcyclobutyl)oxy-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;[(1R)-1-cyclohexylethyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(1R)-1-cyclohexylethoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;3,3-dimethylpentyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3,3-dimethylpentoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;spiro[3.5]nonan-7-ylmethyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[2-methyl-1-oxo-1-(spiro[3.5]nonan-7-ylmethoxy)propan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate |
|---|---|
| PubChem CID | 165078104 |
| Molecular Formula | C138H232N24O24P4 |
| Molecular Weight | 2735.41 g/mol |
| Exact Mass | 2733.66 |
| IUPAC Name | (3-tert-butylcyclobutyl) 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3-tert-butylcyclobutyl)oxy-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;[(1R)-1-cyclohexylethyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[(1R)-1-cyclohexylethoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;3,3-dimethylpentyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(3,3-dimethylpentoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;spiro[3.5]nonan-7-ylmethyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[2-methyl-1-oxo-1-(spiro[3.5]nonan-7-ylmethoxy)propan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate |
| SMILES | CCC(C)(C)CCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OCCC(C)(C)CC.C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OC1CC(C(C)(C)C)C1)NC(C)(C)C(=O)OC1CC(C(C)(C)C)C1.C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OCC1CCC2(CCC2)CC1)NC(C)(C)C(=O)OCC1CCC2(CCC2)CC1.C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)O[C@H](C)C1CCCCC1)NC(C)(C)C(=O)O[C@H](C)C1CCCCC1 |
| InChI | InChI=1S/C38H61N6O6P.2C34H57N6O6P.C32H57N6O6P/c1-27(22-44-25-41-31-30(39)12-21-40-32(31)44)50-26-51(47,42-35(2,3)33(45)48-23-28-8-17-37(18-9-28)13-6-14-37)43-36(4,5)34(46)49-24-29-10-19-38(20-11-29)15-7-16-38;1-21(18-40-19-37-27-26(35)12-13-36-28(27)40)44-20-47(43,38-33(8,9)29(41)45-24-14-22(15-24)31(2,3)4)39-34(10,11)30(42)46-25-16-23(17-25)32(5,6)7;1-23(20-40-21-37-29-28(35)18-19-36-30(29)40)44-22-47(43,38-33(4,5)31(41)45-24(2)26-14-10-8-11-15-26)39-34(6,7)32(42)46-25(3)27-16-12-9-13-17-27;1-12-29(4,5)15-18-42-27(39)31(8,9)36-45(41,37-32(10,11)28(40)43-19-16-30(6,7)13-2)22-44-23(3)20-38-21-35-25-24(33)14-17-34-26(25)38/h12,21,25,27-29H,6-11,13-20,22-24,26H2,1-5H3,(H2,39,40)(H2,42,43,47);12-13,19,21-25H,14-18,20H2,1-11H3,(H2,35,36)(H2,38,39,43);18-19,21,23-27H,8-17,20,22H2,1-7H3,(H2,35,36)(H2,38,39,43);14,17,21,23H,12-13,15-16,18-20,22H2,1-11H3,(H2,33,34)(H2,36,37,41)/t27-;21-,22?,23?,24?,25?,47?;23-,24-,25-;23-/m1111/s1 |
| InChIKey | UQTIFUFBZLPCFR-IDXMKJGQSA-N |
| XLogP | 25.53 |
| TPSA | 638.76 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2735.41 |
| LogP ≤ 5 | 25.53 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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