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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Related Compounds

CID 138491626
CID 138491626
CID 138491643
CID 138491643
CID 138496397
CID 138496397
CID 138496534
CID 138496534
CID 46383560
CID 46383560
CID 146598833
CID 146598833
CID 146599529
CID 146599529
CID 149086207
CID 149086207
CID 156517963
CID 156517963
CID 166023901
CID 166023901
CID 167470290
CID 167470290
CID 167470539
CID 167470539

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).