tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate

C24H28N4O3 — CID 69250469

IUPACtert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Cn3cnc4ccccc43)cc2)C1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-12-19(15-27)26-22(29)18-10-8-17(9-11-18)14-28-16-25-20-6-4-5-7-21(20)28/h4-11,16,19H,12-15H2,1-3H3,(H,26,29)
InChIKeyRZWVUWIZXZQVPK-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 69250469) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID69250469
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Cn3cnc4ccccc43)cc2)C1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-12-19(15-27)26-22(29)18-10-8-17(9-11-18)14-28-16-25-20-6-4-5-7-21(20)28/h4-11,16,19H,12-15H2,1-3H3,(H,26,29)
InChIKeyRZWVUWIZXZQVPK-UHFFFAOYSA-N
XLogP3.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
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CID 66630666
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
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tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl 4-[(4-indazol-1-ylbenzoyl)amino]piperidine-1-carboxylate
CID 59850228
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 10142928
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 69250469) is tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Cn3cnc4ccccc43)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RZWVUWIZXZQVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-12-19(15-27)26-22(29)18-10-8-17(9-11-18)14-28-16-25-20-6-4-5-7-21(20)28/h4-11,16,19H,12-15H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69250469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).