1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C30H29N3O3 — CID 157173182

IUPAC1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCC1
InChIInChI=1S/C30H29N3O3/c34-27(29(28(35)36)18-10-19-29)31-20-17-26-21-33(22-32-26)30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,21-22H,10,17-20H2,(H,31,34)(H,35,36)
InChIKeyANSBHSVVCNDCIN-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.64
Rot. Bonds9

About 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 157173182) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID157173182
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCC1
InChIInChI=1S/C30H29N3O3/c34-27(29(28(35)36)18-10-19-29)31-20-17-26-21-33(22-32-26)30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,21-22H,10,17-20H2,(H,31,34)(H,35,36)
InChIKeyANSBHSVVCNDCIN-UHFFFAOYSA-N
XLogP4.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 157173182) is 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCC1.
What is the InChIKey of 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ANSBHSVVCNDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-27(29(28(35)36)18-10-19-29)31-20-17-26-21-33(22-32-26)30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,21-22H,10,17-20H2,(H,31,34)(H,35,36).
What are the key properties of 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-tritylimidazol-4-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157173182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).