tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate

C37H35N3O5 — CID 21291899

IUPACtert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(N2C(=O)C(c3ccccc3)N(C(=O)c3ccccc3)C2c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C37H35N3O5/c1-37(2,3)45-36(44)31-30(34(42)38(31)24-25-16-8-4-9-17-25)40-32(27-20-12-6-13-21-27)39(33(41)28-22-14-7-15-23-28)29(35(40)43)26-18-10-5-11-19-26/h4-23,29-32H,24H2,1-3H3
InChIKeyLCHAYZPZKPTJDY-UHFFFAOYSA-N
MW601.70 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate

tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate (PubChem CID 21291899) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate
PubChem CID21291899
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Nametert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(N2C(=O)C(c3ccccc3)N(C(=O)c3ccccc3)C2c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C37H35N3O5/c1-37(2,3)45-36(44)31-30(34(42)38(31)24-25-16-8-4-9-17-25)40-32(27-20-12-6-13-21-27)39(33(41)28-22-14-7-15-23-28)29(35(40)43)26-18-10-5-11-19-26/h4-23,29-32H,24H2,1-3H3
InChIKeyLCHAYZPZKPTJDY-UHFFFAOYSA-N
XLogP5.53
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate (CID 21291899) is tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)C1C(N2C(=O)C(c3ccccc3)N(C(=O)c3ccccc3)C2c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The InChIKey is LCHAYZPZKPTJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5/c1-37(2,3)45-36(44)31-30(34(42)38(31)24-25-16-8-4-9-17-25)40-32(27-20-12-6-13-21-27)39(33(41)28-22-14-7-15-23-28)29(35(40)43)26-18-10-5-11-19-26/h4-23,29-32H,24H2,1-3H3.
What are the key properties of tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate?
tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 21291899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).