tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C156H196B3BrIN19O20 — CID 157121361

IUPACtert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC=C(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(I)[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C
InChIInChI=1S/C41H47N5O4.C34H42N6O4.C28H36BN3O4.C22H30B2O4.C19H23BrN2O2.C12H18IN3O2/c1-40(2,3)49-38(47)45-19-7-9-35(45)33-23-32(24-42-33)27-13-11-26(12-14-27)28-15-16-30-22-31(18-17-29(30)21-28)34-25-43-37(44-34)36-10-8-20-46(36)39(48)50-41(4,5)6;1-33(2,3)43-31(41)39-15-7-9-27(39)29-35-19-25(37-29)23-13-11-22-18-24(14-12-21(22)17-23)26-20-36-30(38-26)28-10-8-16-40(28)32(42)44-34(4,5)6;1-26(2,3)34-25(33)32-14-8-9-23(32)24-30-17-22(31-24)20-11-10-19-16-21(13-12-18(19)15-20)29-35-27(4,5)28(6,7)36-29;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h11-18,21-22,24-25,35-36H,7-10,19-20,23H2,1-6H3,(H,43,44);11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,35,37)(H,36,38);10-13,15-17,23H,8-9,14H2,1-7H3,(H,30,31);9-14H,1-8H3;6-9,12,17H,4-5,10-11H2,1-3H3;7-8H,4-6H2,1-3H3,(H,14,15)/t35-,36-;27-,28-;23-;;;8-/m000..0/s1
InChIKeyAHZWNHZKXCOCSM-CIHSNDSLSA-N
MW2896.64 g/mol
LogP34.48
Rot. Bonds17

About tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157121361) has the molecular formula C156H196B3BrIN19O20 and a molecular weight of 2896.64 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID157121361
Molecular FormulaC156H196B3BrIN19O20
Molecular Weight2896.64 g/mol
Exact Mass2894.34
IUPAC Nametert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC=C(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(I)[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C
InChIInChI=1S/C41H47N5O4.C34H42N6O4.C28H36BN3O4.C22H30B2O4.C19H23BrN2O2.C12H18IN3O2/c1-40(2,3)49-38(47)45-19-7-9-35(45)33-23-32(24-42-33)27-13-11-26(12-14-27)28-15-16-30-22-31(18-17-29(30)21-28)34-25-43-37(44-34)36-10-8-20-46(36)39(48)50-41(4,5)6;1-33(2,3)43-31(41)39-15-7-9-27(39)29-35-19-25(37-29)23-13-11-22-18-24(14-12-21(22)17-23)26-20-36-30(38-26)28-10-8-16-40(28)32(42)44-34(4,5)6;1-26(2,3)34-25(33)32-14-8-9-23(32)24-30-17-22(31-24)20-11-10-19-16-21(13-12-18(19)15-20)29-35-27(4,5)28(6,7)36-29;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h11-18,21-22,24-25,35-36H,7-10,19-20,23H2,1-6H3,(H,43,44);11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,35,37)(H,36,38);10-13,15-17,23H,8-9,14H2,1-7H3,(H,30,31);9-14H,1-8H3;6-9,12,17H,4-5,10-11H2,1-3H3;7-8H,4-6H2,1-3H3,(H,14,15)/t35-,36-;27-,28-;23-;;;8-/m000..0/s1
InChIKeyAHZWNHZKXCOCSM-CIHSNDSLSA-N
XLogP34.48
TPSA430.28 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002896.64
LogP ≤ 534.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4-difluoro-2-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid;toluene
CID 140239480
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 158250773
tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158639127
tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
CID 158811744
tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 158956653
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 46908558
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58315824
tert-butyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58315994
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316042
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58498854
tert-butyl (2S)-2-[5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610151
tert-butyl (2S,4S)-4-isocyano-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 157121361) is tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCCC1C1=NC=C(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(I)[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is AHZWNHZKXCOCSM-CIHSNDSLSA-N. The full InChI is InChI=1S/C41H47N5O4.C34H42N6O4.C28H36BN3O4.C22H30B2O4.C19H23BrN2O2.C12H18IN3O2/c1-40(2,3)49-38(47)45-19-7-9-35(45)33-23-32(24-42-33)27-13-11-26(12-14-27)28-15-16-30-22-31(18-17-29(30)21-28)34-25-43-37(44-34)36-10-8-20-46(36)39(48)50-41(4,5)6;1-33(2,3)43-31(41)39-15-7-9-27(39)29-35-19-25(37-29)23-13-11-22-18-24(14-12-21(22)17-23)26-20-36-30(38-26)28-10-8-16-40(28)32(42)44-34(4,5)6;1-26(2,3)34-25(33)32-14-8-9-23(32)24-30-17-22(31-24)20-11-10-19-16-21(13-12-18(19)15-20)29-35-27(4,5)28(6,7)36-29;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h11-18,21-22,24-25,35-36H,7-10,19-20,23H2,1-6H3,(H,43,44);11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,35,37)(H,36,38);10-13,15-17,23H,8-9,14H2,1-7H3,(H,30,31);9-14H,1-8H3;6-9,12,17H,4-5,10-11H2,1-3H3;7-8H,4-6H2,1-3H3,(H,14,15)/t35-,36-;27-,28-;23-;;;8-/m000..0/s1.
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 2896.64 g/mol, XLogP of 34.48, 17 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).