tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate

C21H30N4O5 — CID 22594330

IUPACtert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCCC(N)=O)c1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N4O5/c1-20(2,3)29-18(27)24(13-9-12-16(22)26)17-23-14-10-7-8-11-15(14)25(17)19(28)30-21(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3,(H2,22,26)
InChIKeyVTCDCIFAGJGXRW-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate

tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate (PubChem CID 22594330) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
PubChem CID22594330
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCCC(N)=O)c1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N4O5/c1-20(2,3)29-18(27)24(13-9-12-16(22)26)17-23-14-10-7-8-11-15(14)25(17)19(28)30-21(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3,(H2,22,26)
InChIKeyVTCDCIFAGJGXRW-UHFFFAOYSA-N
XLogP3.83
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate (CID 22594330) is tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N(CCCC(N)=O)c1nc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?
The InChIKey is VTCDCIFAGJGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-20(2,3)29-18(27)24(13-9-12-16(22)26)17-23-14-10-7-8-11-15(14)25(17)19(28)30-21(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3,(H2,22,26).
What are the key properties of tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?
tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 22594330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).