tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C122H154BBrN16O20 — CID 159812629

About tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159812629) has the molecular formula C122H154BBrN16O20 and a molecular weight of 2255.38 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159812629
• Molecular Formula: C122H154BBrN16O20
• Molecular Weight: 2255.38 g/mol
• Exact Mass: 2253.08
• IUPAC Name: tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc4cc(N)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc4cc(NC(=O)OC(C)(C)C)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H43N5O5.C31H35N5O3.C21H28BNO4.C21H27BrN4O3.C13H21NO5/c1-22(2)30(40-33(43)45-7)31(42)41-18-8-17-36(41,6)32-37-21-29(39-32)24-11-9-23(10-12-24)25-13-14-27-20-28(16-15-26(27)19-25)38-34(44)46-35(3,4)5;1-19(2)27(35-30(38)39-4)28(37)36-15-5-14-31(36,3)29-33-18-26(34-29)21-8-6-20(7-9-21)22-10-11-24-17-25(32)13-12-23(24)16-22;1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22;1-13(2)17(25-20(28)29-4)18(27)26-11-5-10-21(26,3)19-23-12-16(24-19)14-6-8-15(22)9-7-14;1-8(2)9(7-11(15)19-3)12(16)14-6-4-5-10(14)13(17)18/h9-16,19-22,30H,8,17-18H2,1-7H3,(H,37,39)(H,38,44)(H,40,43);6-13,16-19,27H,5,14-15,32H2,1-4H3,(H,33,34)(H,35,38);8-13H,1-7H3,(H,23,24);6-9,12-13,17H,5,10-11H2,1-4H3,(H,23,24)(H,25,28);8-10H,4-7H2,1-3H3,(H,17,18)/t30-,36-;27-,31-;;17-,21-;9-,10-/m00.00/s1
• InChIKey: NLFKRRKFMSLKOG-IPMCWQTQSA-N
• XLogP: 22.60
• TPSA: 467.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.38
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159812629) is tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc4cc(N)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc4cc(NC(=O)OC(C)(C)C)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NLFKRRKFMSLKOG-IPMCWQTQSA-N. The full InChI is InChI=1S/C36H43N5O5.C31H35N5O3.C21H28BNO4.C21H27BrN4O3.C13H21NO5/c1-22(2)30(40-33(43)45-7)31(42)41-18-8-17-36(41,6)32-37-21-29(39-32)24-11-9-23(10-12-24)25-13-14-27-20-28(16-15-26(27)19-25)38-34(44)46-35(3,4)5;1-19(2)27(35-30(38)39-4)28(37)36-15-5-14-31(36,3)29-33-18-26(34-29)21-8-6-20(7-9-21)22-10-11-24-17-25(32)13-12-23(24)16-22;1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22;1-13(2)17(25-20(28)29-4)18(27)26-11-5-10-21(26,3)19-23-12-16(24-19)14-6-8-15(22)9-7-14;1-8(2)9(7-11(15)19-3)12(16)14-6-4-5-10(14)13(17)18/h9-16,19-22,30H,8,17-18H2,1-7H3,(H,37,39)(H,38,44)(H,40,43);6-13,16-19,27H,5,14-15,32H2,1-4H3,(H,33,34)(H,35,38);8-13H,1-7H3,(H,23,24);6-9,12-13,17H,5,10-11H2,1-4H3,(H,23,24)(H,25,28);8-10H,4-7H2,1-3H3,(H,17,18)/t30-,36-;27-,31-;;17-,21-;9-,10-/m00.00/s1.

What are the key properties of tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2255.38 g/mol, XLogP of 22.60, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate;(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-(6-aminonaphthalen-2-yl)phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159812629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).