tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate

C21H29N3O5 — CID 163392902

IUPACtert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2cc(CCC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-19(27)11-7-14-6-9-16-17(12-14)23(5)20(28)24(16)15(13-25)8-10-18(26)22-4/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,22,26)
InChIKeyVQEMDMJUFUJQFN-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.88
Rot. Bonds8

About tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate

tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate (PubChem CID 163392902) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate
PubChem CID163392902
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2cc(CCC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-19(27)11-7-14-6-9-16-17(12-14)23(5)20(28)24(16)15(13-25)8-10-18(26)22-4/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,22,26)
InChIKeyVQEMDMJUFUJQFN-UHFFFAOYSA-N
XLogP1.88
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate (CID 163392902) is tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate is CNC(=O)CCC(C=O)n1c(=O)n(C)c2cc(CCC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate?
The InChIKey is VQEMDMJUFUJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-19(27)11-7-14-6-9-16-17(12-14)23(5)20(28)24(16)15(13-25)8-10-18(26)22-4/h6,9,12-13,15H,7-8,10-11H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate?
tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate has a molecular weight of 403.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate is sourced from PubChem (CID 163392902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).