About 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 159255485) has the molecular formula C131H169BBr3N19O20
and a molecular weight of 2580.43 g/mol. Its IUPAC name is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The IUPAC name of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 159255485) is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The canonical SMILES for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is Brc1ccc2nc(C3CCCC3)[nH]c2c1.C.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(Br)cc2[nH]1.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)C1.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(Br)cc2[nH]1)C(C)C.
What is the InChIKey of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The InChIKey is KVVNCUQKMPUPOE-ZPIDSLKASA-N. The full InChI is InChI=1S/C43H49N7O6.C31H38BN3O5.C18H23BrN4O3.C16H20BrN3O2.C12H13BrN2.C8H14O4.3CH4/c1-23(2)37(48-43(54)56-5)41(52)49-16-6-7-36(49)39-46-33-15-13-29(20-34(33)47-39)27-9-8-26-18-28(11-10-25(26)17-27)31-21-35(44-22-31)38-30-12-14-32(19-30)50(38)40(51)24(3)45-42(53)55-4;1-18(34-29(37)38-6)28(36)35-25-12-10-22(15-25)27(35)26-16-23(17-33-26)20-7-8-21-14-24(11-9-19(21)13-20)32-39-30(2,3)31(4,5)40-32;1-10(2)15(22-18(25)26-3)17(24)23-8-4-5-14(23)16-20-12-7-6-11(19)9-13(12)21-16;1-16(2,3)22-15(21)20-8-4-5-13(20)14-18-11-7-6-10(17)9-12(11)19-14;13-9-5-6-10-11(7-9)15-12(14-10)8-3-1-2-4-8;1-5(2)6(8(10)11)4-7(9)12-3;;;/h8-11,13,15,17-18,20,22-24,30,32,36-38H,6-7,12,14,16,19,21H2,1-5H3,(H,45,53)(H,46,47)(H,48,54);7-9,11,13-14,17-18,22,25,27H,10,12,15-16H2,1-6H3,(H,34,37);6-7,9-10,14-15H,4-5,8H2,1-3H3,(H,20,21)(H,22,25);6-7,9,13H,4-5,8H2,1-3H3,(H,18,19);5-8H,1-4H2,(H,14,15);5-6H,4H2,1-3H3,(H,10,11);3*1H4/t24-,30-,32+,36-,37-,38-;18-,22-,25+,27-;14-,15-;13-;;6-;;;/m0000.0.../s1.
What are the key properties of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 2580.43 g/mol, XLogP of 25.75, 24 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;methane;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 159255485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).