C117H134F13N13O8 — CID 159662071
tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 159662071) has the molecular formula C117H134F13N13O8 and a molecular weight of 2097.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone.
| Compound Name | tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone |
|---|---|
| PubChem CID | 159662071 |
| Molecular Formula | C117H134F13N13O8 |
| Molecular Weight | 2097.42 g/mol |
| Exact Mass | 2096.03 |
| IUPAC Name | tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone |
| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1cn(CCn2cc(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c3ccc(F)cc32)c2cc(F)ccc12.Fc1ccc2c(CC3CCCC3)cn(CCn3cc(C[C@@H]4CCCN4)c4ccc(F)cc43)c2c1.O=C(N1CCC[C@H]1Cc1cn(CCn2cc(C[C@@H]3CCCN3C(=O)C(F)(F)F)c3ccc(F)cc32)c2cc(F)ccc12)C(F)(F)F |
| InChI | InChI=1S/C38H48F2N4O4.C32H30F8N4O2.C29H33F2N3.C18H23FN2O2/c1-37(2,3)47-35(45)43-15-7-9-29(43)19-25-23-41(33-21-27(39)11-13-31(25)33)17-18-42-24-26(32-14-12-28(40)22-34(32)42)20-30-10-8-16-44(30)36(46)48-38(4,5)6;33-21-5-7-25-19(13-23-3-1-9-43(23)29(45)31(35,36)37)17-41(27(25)15-21)11-12-42-18-20(26-8-6-22(34)16-28(26)42)14-24-4-2-10-44(24)30(46)32(38,39)40;30-23-7-9-26-21(14-20-4-1-2-5-20)18-33(28(26)16-23)12-13-34-19-22(15-25-6-3-11-32-25)27-10-8-24(31)17-29(27)34;1-18(2,3)23-17(22)21-8-4-5-14(21)9-12-11-20-16-10-13(19)6-7-15(12)16/h11-14,21-24,29-30H,7-10,15-20H2,1-6H3;5-8,15-18,23-24H,1-4,9-14H2;7-10,16-20,25,32H,1-6,11-15H2;6-7,10-11,14,20H,4-5,8-9H2,1-3H3/t29-,30-;23-,24-;25-;14-/m0000/s1 |
| InChIKey | MSYAXHXCCGESTI-ZHASMHQLSA-N |
| XLogP | 26.08 |
| TPSA | 186.64 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2097.42 |
| LogP ≤ 5 | 26.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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