C118H119N17O5 — CID 123675036
2-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole (PubChem CID 123675036) has the molecular formula C118H119N17O5 and a molecular weight of 1855.36 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole.
| Compound Name | 2-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole |
|---|---|
| PubChem CID | 123675036 |
| Molecular Formula | C118H119N17O5 |
| Molecular Weight | 1855.36 g/mol |
| Exact Mass | 1853.96 |
| IUPAC Name | 2-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole |
| SMILES | CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)N=C([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)C6)ccc4c3)cc2[nH]1.CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)N=C([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)C6)cnc4c3)cc2[nH]1.c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1COc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1 |
| InChI | InChI=1S/C46H45N5O2.C45H44N6O2.C27H30N6O/c1-28(2)45(52)51-22-8-12-43(51)44-48-38-20-19-36(26-40(38)49-44)34-16-14-31-23-33(15-13-32(31)24-34)35-17-18-37-27-41(47-39(37)25-35)42-11-7-21-50(42)46(53)29(3)30-9-5-4-6-10-30;1-27(2)44(52)51-20-8-12-42(51)43-48-36-18-17-31(24-39(36)49-43)30-13-15-33-21-35(26-46-37(33)22-30)32-14-16-34-25-40(47-38(34)23-32)41-11-7-19-50(41)45(53)28(3)29-9-5-4-6-10-29;1-3-22(28-13-1)26-30-15-24(32-26)19-7-5-18(6-8-19)17-34-21-11-9-20(10-12-21)25-16-31-27(33-25)23-4-2-14-29-23/h4-6,9-10,13-20,23-26,28-29,42-43H,7-8,11-12,21-22,27H2,1-3H3,(H,48,49);4-6,9-10,13-18,21-24,26-28,41-42H,7-8,11-12,19-20,25H2,1-3H3,(H,48,49);5-12,15-16,22-23,28-29H,1-4,13-14,17H2,(H,30,32)(H,31,33)/t29-,42+,43+;28-,41+,42+;22-,23-/m110/s1 |
| InChIKey | YCZCVKAURNWOLB-GIRJRFNVSA-N |
| XLogP | 23.88 |
| TPSA | 266.86 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1855.36 |
| LogP ≤ 5 | 23.88 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |