tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride

C221H290BCl4F3N30O31S — CID 160739558

IUPACtert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCCC1c1ncc(-c2ccc(C3=CCN(C(=O)C4CCCN4C(=O)[C@@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1.CC(C)(C)OC(=O)C[C@H](C(=O)N1CCCC1C(=O)N1CCC(c2ccc(-c3cnc(C4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)CC1)c1ccccc1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Cl.Cl.Cl.Cl.O=C(C1CCCN1)N1CC=C(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1.O=C(C1CCCN1)N1CCC(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1
InChIInChI=1S/C51H63N5O7.C51H61N5O7.C33H45N5O5.C24H34BN3O4.C23H31N5O.C23H29N5O.C16H23F3N2O6S.4ClH/c2*1-50(2,3)62-44(57)31-39(36-15-9-7-10-16-36)47(59)55-27-13-19-42(55)46-52-33-41(53-46)38-23-21-34(22-24-38)35-25-29-54(30-26-35)49(61)43-20-14-28-56(43)48(60)40(37-17-11-8-12-18-37)32-45(58)63-51(4,5)6;1-32(2,3)42-30(40)37-17-7-9-26(37)28-34-21-25(35-28)24-13-11-22(12-14-24)23-15-19-36(20-16-23)29(39)27-10-8-18-38(27)31(41)43-33(4,5)6;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;2*29-23(20-4-2-12-25-20)28-13-9-17(10-14-28)16-5-7-18(8-6-16)21-15-26-22(27-21)19-3-1-11-24-19;1-15(2,3)26-14(23)21-8-4-5-12(21)13(22)20-9-6-11(7-10-20)27-28(24,25)16(17,18)19;;;;/h7-12,15-18,21-24,33,35,39-40,42-43H,13-14,19-20,25-32H2,1-6H3,(H,52,53);7-12,15-18,21-25,33,39-40,42-43H,13-14,19-20,26-32H2,1-6H3,(H,52,53);11-15,21,26-27H,7-10,16-20H2,1-6H3,(H,34,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);5-8,15,17,19-20,24-25H,1-4,9-14H2,(H,26,27);5-9,15,19-20,24-25H,1-4,10-14H2,(H,26,27);6,12H,4-5,7-10H2,1-3H3;4*1H/t39-,40+,42?,43?;39?,40-,42?,43?;;19-;;;;;;;/m10.0......./s1
InChIKeyHLJBAMFKWLQGGD-YJYOTBEOSA-N
MW4104.61 g/mol
LogP37.34
Rot. Bonds42

About tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride

tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride (PubChem CID 160739558) has the molecular formula C221H290BCl4F3N30O31S and a molecular weight of 4104.61 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride
PubChem CID160739558
Molecular FormulaC221H290BCl4F3N30O31S
Molecular Weight4104.61 g/mol
Exact Mass4100.06
IUPAC Nametert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCCC1c1ncc(-c2ccc(C3=CCN(C(=O)C4CCCN4C(=O)[C@@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1.CC(C)(C)OC(=O)C[C@H](C(=O)N1CCCC1C(=O)N1CCC(c2ccc(-c3cnc(C4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)CC1)c1ccccc1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Cl.Cl.Cl.Cl.O=C(C1CCCN1)N1CC=C(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1.O=C(C1CCCN1)N1CCC(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1
InChIInChI=1S/C51H63N5O7.C51H61N5O7.C33H45N5O5.C24H34BN3O4.C23H31N5O.C23H29N5O.C16H23F3N2O6S.4ClH/c2*1-50(2,3)62-44(57)31-39(36-15-9-7-10-16-36)47(59)55-27-13-19-42(55)46-52-33-41(53-46)38-23-21-34(22-24-38)35-25-29-54(30-26-35)49(61)43-20-14-28-56(43)48(60)40(37-17-11-8-12-18-37)32-45(58)63-51(4,5)6;1-32(2,3)42-30(40)37-17-7-9-26(37)28-34-21-25(35-28)24-13-11-22(12-14-24)23-15-19-36(20-16-23)29(39)27-10-8-18-38(27)31(41)43-33(4,5)6;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;2*29-23(20-4-2-12-25-20)28-13-9-17(10-14-28)16-5-7-18(8-6-16)21-15-26-22(27-21)19-3-1-11-24-19;1-15(2,3)26-14(23)21-8-4-5-12(21)13(22)20-9-6-11(7-10-20)27-28(24,25)16(17,18)19;;;;/h7-12,15-18,21-24,33,35,39-40,42-43H,13-14,19-20,25-32H2,1-6H3,(H,52,53);7-12,15-18,21-25,33,39-40,42-43H,13-14,19-20,26-32H2,1-6H3,(H,52,53);11-15,21,26-27H,7-10,16-20H2,1-6H3,(H,34,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);5-8,15,17,19-20,24-25H,1-4,9-14H2,(H,26,27);5-9,15,19-20,24-25H,1-4,10-14H2,(H,26,27);6,12H,4-5,7-10H2,1-3H3;4*1H/t39-,40+,42?,43?;39?,40-,42?,43?;;19-;;;;;;;/m10.0......./s1
InChIKeyHLJBAMFKWLQGGD-YJYOTBEOSA-N
XLogP37.34
TPSA708.49 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds42
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004104.61
LogP ≤ 537.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Analyze tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride?
The IUPAC name of tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride (CID 160739558) is tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride.
What is the SMILES notation for tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride?
The canonical SMILES for tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride is CC(C)(C)OC(=O)CC(C(=O)N1CCCC1c1ncc(-c2ccc(C3=CCN(C(=O)C4CCCN4C(=O)[C@@H](CC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1.CC(C)(C)OC(=O)C[C@H](C(=O)N1CCCC1C(=O)N1CCC(c2ccc(-c3cnc(C4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)[nH]3)cc2)CC1)c1ccccc1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC=C(c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Cl.Cl.Cl.Cl.O=C(C1CCCN1)N1CC=C(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1.O=C(C1CCCN1)N1CCC(c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)CC1.
What is the InChIKey of tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride?
The InChIKey is HLJBAMFKWLQGGD-YJYOTBEOSA-N. The full InChI is InChI=1S/C51H63N5O7.C51H61N5O7.C33H45N5O5.C24H34BN3O4.C23H31N5O.C23H29N5O.C16H23F3N2O6S.4ClH/c2*1-50(2,3)62-44(57)31-39(36-15-9-7-10-16-36)47(59)55-27-13-19-42(55)46-52-33-41(53-46)38-23-21-34(22-24-38)35-25-29-54(30-26-35)49(61)43-20-14-28-56(43)48(60)40(37-17-11-8-12-18-37)32-45(58)63-51(4,5)6;1-32(2,3)42-30(40)37-17-7-9-26(37)28-34-21-25(35-28)24-13-11-22(12-14-24)23-15-19-36(20-16-23)29(39)27-10-8-18-38(27)31(41)43-33(4,5)6;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;2*29-23(20-4-2-12-25-20)28-13-9-17(10-14-28)16-5-7-18(8-6-16)21-15-26-22(27-21)19-3-1-11-24-19;1-15(2,3)26-14(23)21-8-4-5-12(21)13(22)20-9-6-11(7-10-20)27-28(24,25)16(17,18)19;;;;/h7-12,15-18,21-24,33,35,39-40,42-43H,13-14,19-20,25-32H2,1-6H3,(H,52,53);7-12,15-18,21-25,33,39-40,42-43H,13-14,19-20,26-32H2,1-6H3,(H,52,53);11-15,21,26-27H,7-10,16-20H2,1-6H3,(H,34,35);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);5-8,15,17,19-20,24-25H,1-4,9-14H2,(H,26,27);5-9,15,19-20,24-25H,1-4,10-14H2,(H,26,27);6,12H,4-5,7-10H2,1-3H3;4*1H/t39-,40+,42?,43?;39?,40-,42?,43?;;19-;;;;;;;/m10.0......./s1.
What are the key properties of tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride?
tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride has a molecular weight of 4104.61 g/mol, XLogP of 37.34, 42 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (3R)-4-[2-[5-[4-[1-[1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-1-carboxylate;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;pyrrolidin-2-yl-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]piperidin-1-yl]methanone;tetrahydrochloride is sourced from PubChem (CID 160739558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).