tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate

C30H43BN4O5 — CID 123723738

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C30H43BN4O5/c1-27(2,3)23(34-26(37)38-28(4,5)6)25(36)35-17-11-12-22(35)24-32-18-21(33-24)19-13-15-20(16-14-19)31-39-29(7,8)30(9,10)40-31/h11-16,18,22-23H,17H2,1-10H3,(H,32,33)(H,34,37)/t22-,23+/m0/s1
InChIKeyHIJPYWWDFVVFPJ-XZOQPEGZSA-N
MW550.51 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate (PubChem CID 123723738) has the molecular formula C30H43BN4O5 and a molecular weight of 550.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
PubChem CID123723738
Molecular FormulaC30H43BN4O5
Molecular Weight550.51 g/mol
Exact Mass550.33
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C30H43BN4O5/c1-27(2,3)23(34-26(37)38-28(4,5)6)25(36)35-17-11-12-22(35)24-32-18-21(33-24)19-13-15-20(16-14-19)31-39-29(7,8)30(9,10)40-31/h11-16,18,22-23H,17H2,1-10H3,(H,32,33)(H,34,37)/t22-,23+/m0/s1
InChIKeyHIJPYWWDFVVFPJ-XZOQPEGZSA-N
XLogP4.75
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129019289
methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 66620066
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 153048442
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70911747
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 89467226
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;ethane;methane;molecular hydrogen
CID 145269688
methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123500596
tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59611076
methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144903846
methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]butan-2-yl]carbamate
CID 123485489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate (CID 123723738) is tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate?
The InChIKey is HIJPYWWDFVVFPJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H43BN4O5/c1-27(2,3)23(34-26(37)38-28(4,5)6)25(36)35-17-11-12-22(35)24-32-18-21(33-24)19-13-15-20(16-14-19)31-39-29(7,8)30(9,10)40-31/h11-16,18,22-23H,17H2,1-10H3,(H,32,33)(H,34,37)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate has a molecular weight of 550.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123723738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).