C181H238F12N28O16 — CID 160872045
N-[1-cyclobutyl-2-[2-[[2-[3-[[1-[2-cyclobutyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[4-fluoro-2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 160872045) has the molecular formula C181H238F12N28O16 and a molecular weight of 3290.05 g/mol. Its IUPAC name is N-[1-cyclobutyl-2-[2-[[2-[3-[[1-[2-cyclobutyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[4-fluoro-2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.
| Compound Name | N-[1-cyclobutyl-2-[2-[[2-[3-[[1-[2-cyclobutyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[4-fluoro-2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide |
|---|---|
| PubChem CID | 160872045 |
| Molecular Formula | C181H238F12N28O16 |
| Molecular Weight | 3290.05 g/mol |
| Exact Mass | 3287.85 |
| IUPAC Name | N-[1-cyclobutyl-2-[2-[[2-[3-[[1-[2-cyclobutyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;N-[1-[2-[[2-[3-[[1-[2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;N-[1-[4-fluoro-2-[[5-fluoro-2-[6-fluoro-3-[[4-fluoro-1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide;N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide |
| SMILES | CCC(C)C(=O)NC(C(=O)N1CC(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(CC(=O)C(C)NC)C2CCC2)nc2cc(F)ccc21)C1CCC1.CCC(C)C(=O)NC(C(=O)N1CCCC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(CC(=O)C(C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CCC(C)C(=O)NC(C(=O)N1CCCC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(CC)CC(=O)C(C)NC)nc2cc(F)ccc21)C(C)C.CCCC(CC(=O)C(C)NC)C(=O)N1CC(F)CC1Cc1c(-c2nc3cc(F)ccc3n2CC2CC(F)CN2C(=O)C(CCC)NC(=O)C(C)CC)[nH]c2cc(F)ccc12 |
| InChI | InChI=1S/C47H59F4N7O4.C45H59F4N7O4.C45H61F2N7O4.C44H59F2N7O4/c1-5-25(2)45(60)55-42(28-10-7-11-28)47(62)57-23-32(51)17-34(57)24-58-40-15-13-30(49)19-39(40)54-44(58)43-37(35-14-12-29(48)18-38(35)53-43)20-33-16-31(50)22-56(33)46(61)36(27-8-6-9-27)21-41(59)26(3)52-4;1-7-10-27(16-40(57)26(5)50-6)44(59)54-22-30(48)17-32(54)21-35-34-14-12-28(46)19-37(34)51-41(35)42-52-38-20-29(47)13-15-39(38)56(42)24-33-18-31(49)23-55(33)45(60)36(11-8-2)53-43(58)25(4)9-3;1-9-27(6)43(56)51-40(26(4)5)45(58)53-19-11-13-32(53)24-54-38-17-15-30(47)21-37(38)50-42(54)41-35(33-16-14-29(46)20-36(33)49-41)22-31-12-10-18-52(31)44(57)34(25(2)3)23-39(55)28(7)48-8;1-8-26(5)42(55)50-39(25(3)4)44(57)52-19-11-13-32(52)24-53-37-17-15-30(46)22-36(37)49-41(53)40-34(33-16-14-29(45)21-35(33)48-40)23-31-12-10-18-51(31)43(56)28(9-2)20-38(54)27(6)47-7/h12-15,18-19,25-28,31-34,36,42,52-53H,5-11,16-17,20-24H2,1-4H3,(H,55,60);12-15,19-20,25-27,30-33,36,50-51H,7-11,16-18,21-24H2,1-6H3,(H,53,58);14-17,20-21,25-28,31-32,34,40,48-49H,9-13,18-19,22-24H2,1-8H3,(H,51,56);14-17,21-22,25-28,31-32,39,47-48H,8-13,18-20,23-24H2,1-7H3,(H,50,55) |
| InChIKey | SLWPUUZRJDZUCN-UHFFFAOYSA-N |
| XLogP | 28.18 |
| TPSA | 529.72 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 237 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3290.05 |
| LogP ≤ 5 | 28.18 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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