tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C201H241N47O24 — CID 158579681

IUPACtert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C.C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)nc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C36H40N8O4.C35H38N8O4.C33H42N8O4.C33H41N7O4.2C32H40N8O4/c1-23(43(5)34(45)47-22-24-10-7-6-8-11-24)31-39-20-28(41-31)25-13-15-26(16-14-25)32-37-18-27(19-38-32)29-21-40-33(42-29)30-12-9-17-44(30)35(46)48-36(2,3)4;1-22(40-33(44)46-21-23-9-6-5-7-10-23)30-38-19-27(41-30)24-12-14-25(15-13-24)31-36-17-26(18-37-31)28-20-39-32(42-28)29-11-8-16-43(29)34(45)47-35(2,3)4;1-20(40(8)30(42)44-32(2,3)4)27-36-18-24(38-27)21-11-13-22(14-12-21)28-34-16-23(17-35-28)25-19-37-29(39-25)26-10-9-15-41(26)31(43)45-33(5,6)7;1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7;1-19(37-29(41)43-31(2,3)4)27-35-18-25(39-27)24-17-33-22(15-34-24)20-10-12-21(13-11-20)23-16-36-28(38-23)26-9-8-14-40(26)30(42)44-32(5,6)7;1-19(37-29(41)43-31(2,3)4)26-35-18-24(38-26)22-15-33-27(34-16-22)21-12-10-20(11-13-21)23-17-36-28(39-23)25-9-8-14-40(25)30(42)44-32(5,6)7/h6-8,10-11,13-16,18-21,23,30H,9,12,17,22H2,1-5H3,(H,39,41)(H,40,42);5-7,9-10,12-15,17-20,22,29H,8,11,16,21H2,1-4H3,(H,38,41)(H,39,42)(H,40,44);11-14,16-20,26H,9-10,15H2,1-8H3,(H,36,38)(H,37,39);10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41);10-13,15-19,26H,8-9,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,41);10-13,15-19,25H,8-9,14H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t23-,30-;22-,29-;20-,26-;20-,27-;19-,26-;19-,25-/m000000/s1
InChIKeyHTCDPSBDAKHRDI-GLIGTCDASA-N
MW3699.44 g/mol
LogP41.58
Rot. Bonds40

About tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158579681) has the molecular formula C201H241N47O24 and a molecular weight of 3699.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158579681
Molecular FormulaC201H241N47O24
Molecular Weight3699.44 g/mol
Exact Mass3696.91
IUPAC Nametert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C.C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)nc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C36H40N8O4.C35H38N8O4.C33H42N8O4.C33H41N7O4.2C32H40N8O4/c1-23(43(5)34(45)47-22-24-10-7-6-8-11-24)31-39-20-28(41-31)25-13-15-26(16-14-25)32-37-18-27(19-38-32)29-21-40-33(42-29)30-12-9-17-44(30)35(46)48-36(2,3)4;1-22(40-33(44)46-21-23-9-6-5-7-10-23)30-38-19-27(41-30)24-12-14-25(15-13-24)31-36-17-26(18-37-31)28-20-39-32(42-28)29-11-8-16-43(29)34(45)47-35(2,3)4;1-20(40(8)30(42)44-32(2,3)4)27-36-18-24(38-27)21-11-13-22(14-12-21)28-34-16-23(17-35-28)25-19-37-29(39-25)26-10-9-15-41(26)31(43)45-33(5,6)7;1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7;1-19(37-29(41)43-31(2,3)4)27-35-18-25(39-27)24-17-33-22(15-34-24)20-10-12-21(13-11-20)23-16-36-28(38-23)26-9-8-14-40(26)30(42)44-32(5,6)7;1-19(37-29(41)43-31(2,3)4)26-35-18-24(38-26)22-15-33-27(34-16-22)21-12-10-20(11-13-21)23-17-36-28(39-23)25-9-8-14-40(25)30(42)44-32(5,6)7/h6-8,10-11,13-16,18-21,23,30H,9,12,17,22H2,1-5H3,(H,39,41)(H,40,42);5-7,9-10,12-15,17-20,22,29H,8,11,16,21H2,1-4H3,(H,38,41)(H,39,42)(H,40,44);11-14,16-20,26H,9-10,15H2,1-8H3,(H,36,38)(H,37,39);10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41);10-13,15-19,26H,8-9,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,41);10-13,15-19,25H,8-9,14H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t23-,30-;22-,29-;20-,26-;20-,27-;19-,26-;19-,25-/m000000/s1
InChIKeyHTCDPSBDAKHRDI-GLIGTCDASA-N
XLogP41.58
TPSA875.59 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds40
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003699.44
LogP ≤ 541.58
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Analyze tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 158579681) is tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C.C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)OCc1ccccc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)nc2)[nH]1.C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HTCDPSBDAKHRDI-GLIGTCDASA-N. The full InChI is InChI=1S/C36H40N8O4.C35H38N8O4.C33H42N8O4.C33H41N7O4.2C32H40N8O4/c1-23(43(5)34(45)47-22-24-10-7-6-8-11-24)31-39-20-28(41-31)25-13-15-26(16-14-25)32-37-18-27(19-38-32)29-21-40-33(42-29)30-12-9-17-44(30)35(46)48-36(2,3)4;1-22(40-33(44)46-21-23-9-6-5-7-10-23)30-38-19-27(41-30)24-12-14-25(15-13-24)31-36-17-26(18-37-31)28-20-39-32(42-28)29-11-8-16-43(29)34(45)47-35(2,3)4;1-20(40(8)30(42)44-32(2,3)4)27-36-18-24(38-27)21-11-13-22(14-12-21)28-34-16-23(17-35-28)25-19-37-29(39-25)26-10-9-15-41(26)31(43)45-33(5,6)7;1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7;1-19(37-29(41)43-31(2,3)4)27-35-18-25(39-27)24-17-33-22(15-34-24)20-10-12-21(13-11-20)23-16-36-28(38-23)26-9-8-14-40(26)30(42)44-32(5,6)7;1-19(37-29(41)43-31(2,3)4)26-35-18-24(38-26)22-15-33-27(34-16-22)21-12-10-20(11-13-21)23-17-36-28(39-23)25-9-8-14-40(25)30(42)44-32(5,6)7/h6-8,10-11,13-16,18-21,23,30H,9,12,17,22H2,1-5H3,(H,39,41)(H,40,42);5-7,9-10,12-15,17-20,22,29H,8,11,16,21H2,1-4H3,(H,38,41)(H,39,42)(H,40,44);11-14,16-20,26H,9-10,15H2,1-8H3,(H,36,38)(H,37,39);10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41);10-13,15-19,26H,8-9,14H2,1-7H3,(H,35,39)(H,36,38)(H,37,41);10-13,15-19,25H,8-9,14H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t23-,30-;22-,29-;20-,26-;20-,27-;19-,26-;19-,25-/m000000/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 3699.44 g/mol, XLogP of 41.58, 40 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[methyl(phenylmethoxycarbonyl)amino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158579681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).