C114H151Cl2FN14O24S6 — CID 158554781
2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoic acid;deuterio(fluoro)methane;dichloromethane;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 158554781) has the molecular formula C114H151Cl2FN14O24S6 and a molecular weight of 2384.85 g/mol. Its IUPAC name is 2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoic acid;deuterio(fluoro)methane;dichloromethane;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.
| Compound Name | 2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoic acid;deuterio(fluoro)methane;dichloromethane;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate |
|---|---|
| PubChem CID | 158554781 |
| Molecular Formula | C114H151Cl2FN14O24S6 |
| Molecular Weight | 2384.85 g/mol |
| Exact Mass | 2381.88 |
| IUPAC Name | 2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoic acid;deuterio(fluoro)methane;dichloromethane;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(1S)-3-methylidenecyclopentyl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate |
| SMILES | C=C1CC(C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)SSc4ccccn4)cc3OC)cc2N)C1.C=C1CC[C@H](C2OCCN2C(=O)OCC(C)SSc2ccccn2)C1.C=C1CN[C@H](C2OCCN2C(=O)OCC(C)SSc2ccccn2)C1.C=C1C[C@@H](C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)O)cc3OC)cc2N)C1.ClCCl.[2H]CF |
| InChI | InChI=1S/C47H60N6O10S2.C30H39N3O8.C18H24N2O3S2.C17H23N3O3S2.CH2Cl2.CH3F/c1-29-20-36(38-12-11-18-59-38)52(26-29)44(54)32-22-39(57-4)41(24-34(32)48)60-16-9-6-10-17-61-42-25-35(49)33(23-40(42)58-5)45(55)53-27-30(2)21-37(53)46-51(15-19-62-46)47(56)63-28-31(3)64-65-43-13-7-8-14-50-43;1-18-12-23(24-8-7-11-39-24)33(17-18)29(34)19-13-25(37-2)27(15-21(19)31)40-9-5-4-6-10-41-28-16-22(32)20(30(35)36)14-26(28)38-3;1-13-6-7-15(11-13)17-20(9-10-22-17)18(21)23-12-14(2)24-25-16-5-3-4-8-19-16;1-12-9-14(19-10-12)16-20(7-8-22-16)17(21)23-11-13(2)24-25-15-5-3-4-6-18-15;2-1-3;1-2/h7-8,13-14,22-25,31,36-38,46H,1-2,6,9-12,15-21,26-28,48-49H2,3-5H3;13-16,23-24H,1,4-12,17,31-32H2,2-3H3,(H,35,36);3-5,8,14-15,17H,1,6-7,9-12H2,2H3;3-6,13-14,16,19H,1,7-11H2,2H3;1H2;1H3/t31?,36?,37-,38?,46?;23-,24?;14?,15-,17?;13?,14-,16?;;/m0000../s1/i;;;;;1D |
| InChIKey | HQDPZVWOKLMLBO-IOQXILNVSA-N |
| XLogP | 20.67 |
| TPSA | 461.62 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2384.85 |
| LogP ≤ 5 | 20.67 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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