C96H115BrF4N8O14 — CID 158635056
2-bromoethyl acetate;tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 158635056) has the molecular formula C96H115BrF4N8O14 and a molecular weight of 1760.91 g/mol. Its IUPAC name is 2-bromoethyl acetate;tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
| Compound Name | 2-bromoethyl acetate;tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 158635056 |
| Molecular Formula | C96H115BrF4N8O14 |
| Molecular Weight | 1760.91 g/mol |
| Exact Mass | 1758.77 |
| IUPAC Name | 2-bromoethyl acetate;tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate |
| SMILES | CC(=O)OCCBr.CC(=O)OCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12 |
| InChI | InChI=1S/C50H60F2N4O8.C42H48F2N4O4.C4H7BrO2/c1-31(57)61-25-23-55-43-27-35(51)17-19-39(43)41(29-37-11-9-21-53(37)47(59)63-49(3,4)5)45(55)33-13-15-34(16-14-33)46-42(30-38-12-10-22-54(38)48(60)64-50(6,7)8)40-20-18-36(52)28-44(40)56(46)24-26-62-32(2)58;1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-4(6)7-3-2-5/h13-20,27-28,37-38H,9-12,21-26,29-30H2,1-8H3;11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;2-3H2,1H3/t37-,38-;29-,30-;/m00./s1 |
| InChIKey | HZRADJWHNSEIJR-MKCYVYPXSA-N |
| XLogP | 21.31 |
| TPSA | 238.50 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 123 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1760.91 |
| LogP ≤ 5 | 21.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|