tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate

C30H39N5O2 — CID 123518686

IUPACtert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2ccc(-c3ccc(-c4cnc(C(C)(C)C)[nH]4)cc3)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C30H39N5O2/c1-28(2,3)24(35-27(36)37-30(7,8)9)25-32-21-15-14-20(16-22(21)33-25)18-10-12-19(13-11-18)23-17-31-26(34-23)29(4,5)6/h10-17,24H,1-9H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyFUIRRKVWOIKWBU-UHFFFAOYSA-N
MW501.68 g/mol
LogP7.53
Rot. Bonds4

About tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 123518686) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID123518686
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Nametert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2ccc(-c3ccc(-c4cnc(C(C)(C)C)[nH]4)cc3)cc2[nH]1)C(C)(C)C
InChIInChI=1S/C30H39N5O2/c1-28(2,3)24(35-27(36)37-30(7,8)9)25-32-21-15-14-20(16-22(21)33-25)18-10-12-19(13-11-18)23-17-31-26(34-23)29(4,5)6/h10-17,24H,1-9H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyFUIRRKVWOIKWBU-UHFFFAOYSA-N
XLogP7.53
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-[(1S)-1-[6-[4-[2-[(1S)-1-[(2-hydroxy-2,4-dimethylpentanoyl)amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-2,4-dimethylpentanamide
CID 126561253
tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
CID 118234237
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
[(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 135301224
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate
CID 123358140
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 161463941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate (CID 123518686) is tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)NC(c1nc2ccc(-c3ccc(-c4cnc(C(C)(C)C)[nH]4)cc3)cc2[nH]1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is FUIRRKVWOIKWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-28(2,3)24(35-27(36)37-30(7,8)9)25-32-21-15-14-20(16-22(21)33-25)18-10-12-19(13-11-18)23-17-31-26(34-23)29(4,5)6/h10-17,24H,1-9H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 501.68 g/mol, XLogP of 7.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 123518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).