C160H190Br2N36O12 — CID 158965959
bis(2-bromopyrimidine);tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158965959) has the molecular formula C160H190Br2N36O12 and a molecular weight of 2969.33 g/mol. Its IUPAC name is bis(2-bromopyrimidine);tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
| Compound Name | bis(2-bromopyrimidine);tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate |
|---|---|
| PubChem CID | 158965959 |
| Molecular Formula | C160H190Br2N36O12 |
| Molecular Weight | 2969.33 g/mol |
| Exact Mass | 2965.37 |
| IUPAC Name | bis(2-bromopyrimidine);tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate |
| SMILES | Brc1ncccn1.Brc1ncccn1.CC(C)[C@@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)[C@@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1 |
| InChI | InChI=1S/2C40H47N9O3.2C36H45N7O3.2C4H3BrN2/c2*1-25(2)34(47-38-41-19-8-20-42-38)37(50)48-21-6-9-32(48)35-43-23-30(45-35)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-24-44-36(46-31)33-10-7-22-49(33)39(51)52-40(3,4)5;2*1-22(2)31(37)34(44)42-18-6-8-29(42)32-38-20-27(40-32)25-14-10-23(11-15-25)24-12-16-26(17-13-24)28-21-39-33(41-28)30-9-7-19-43(30)35(45)46-36(3,4)5;2*5-4-6-2-1-3-7-4/h2*8,11-20,23-25,32-34H,6-7,9-10,21-22H2,1-5H3,(H,43,45)(H,44,46)(H,41,42,47);2*10-17,20-22,29-31H,6-9,18-19,37H2,1-5H3,(H,38,40)(H,39,41);2*1-3H/t32-,33-,34+;32-,33-,34-;29-,30-,31+;29-,30-,31-;;/m0000../s1 |
| InChIKey | JNEYWIVVAWUIAE-RBOKINHJSA-N |
| XLogP | 31.78 |
| TPSA | 608.06 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2969.33 |
| LogP ≤ 5 | 31.78 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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