tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C28H35N5O4 — CID 134277851

IUPACtert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C28H35N5O4/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30)
InChIKeyNCOOILVDAUQXJY-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277851) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277851
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nametert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C28H35N5O4/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30)
InChIKeyNCOOILVDAUQXJY-UHFFFAOYSA-N
XLogP5.35
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277851) is tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(N)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is NCOOILVDAUQXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-27(2,3)37-26(35)32-13-12-28(18-32)15-21(16-28)33-23-11-10-20(14-22(23)30-24(33)29)31(4)25(34)36-17-19-8-6-5-7-9-19/h5-11,14,21H,12-13,15-18H2,1-4H3,(H2,29,30).
What are the key properties of tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[methyl(phenylmethoxycarbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).