tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C111H141BBrN15O16 — CID 159942433

About tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159942433) has the molecular formula C111H141BBrN15O16 and a molecular weight of 2032.15 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159942433
• Molecular Formula: C111H141BBrN15O16
• Molecular Weight: 2032.15 g/mol
• Exact Mass: 2030.00
• IUPAC Name: tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(B5OC(C)(C)C(C)(C)O5)cccc34)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC=C(Br)CC2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cccc34)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C50H56N8O6.C34H40BN3O4.C18H24BrN3O2.C7H13NO4.2CH4/c1-29(2)43(55-49(61)63-5)47(59)57-25-9-15-41(57)45-51-27-39(53-45)33-21-17-31(18-22-33)35-11-7-14-38-36(12-8-13-37(35)38)32-19-23-34(24-20-32)40-28-52-46(54-40)42-16-10-26-58(42)48(60)44(30(3)4)56-50(62)64-6;1-32(2,3)40-31(39)38-20-10-15-29(38)30-36-21-28(37-30)23-18-16-22(17-19-23)24-11-8-13-26-25(24)12-9-14-27(26)35-41-33(4,5)34(6,7)42-35;1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;1-4(2)5(6(9)10)8-7(11)12-3;;/h7-8,11-14,17-24,27-30,41-44H,9-10,15-16,25-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);8-9,11-14,16-19,21,29H,10,15,20H2,1-7H3,(H,36,37);6,8,11,15H,4-5,7,9-10H2,1-3H3,(H,20,21);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4/t41-,42-,43-,44-;29-;15-;5-;;/m0000../s1
• InChIKey: OBAYIYFVJLUNGV-UZTDBDJQSA-N
• XLogP: 22.97
• TPSA: 385.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.15
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159942433) is tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(B5OC(C)(C)C(C)(C)O5)cccc34)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC=C(Br)CC2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cccc34)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OBAYIYFVJLUNGV-UZTDBDJQSA-N. The full InChI is InChI=1S/C50H56N8O6.C34H40BN3O4.C18H24BrN3O2.C7H13NO4.2CH4/c1-29(2)43(55-49(61)63-5)47(59)57-25-9-15-41(57)45-51-27-39(53-45)33-21-17-31(18-22-33)35-11-7-14-38-36(12-8-13-37(35)38)32-19-23-34(24-20-32)40-28-52-46(54-40)42-16-10-26-58(42)48(60)44(30(3)4)56-50(62)64-6;1-32(2,3)40-31(39)38-20-10-15-29(38)30-36-21-28(37-30)23-18-16-22(17-19-23)24-11-8-13-26-25(24)12-9-14-27(26)35-41-33(4,5)34(6,7)42-35;1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;1-4(2)5(6(9)10)8-7(11)12-3;;/h7-8,11-14,17-24,27-30,41-44H,9-10,15-16,25-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);8-9,11-14,16-19,21,29H,10,15,20H2,1-7H3,(H,36,37);6,8,11,15H,4-5,7,9-10H2,1-3H3,(H,20,21);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4/t41-,42-,43-,44-;29-;15-;5-;;/m0000../s1.

What are the key properties of tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2032.15 g/mol, XLogP of 22.97, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-(4-bromocyclohexa-1,3-dien-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159942433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).