[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

C29H32N2O4 — CID 4832206

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H32N2O4/c1-29(2,3)31(20-23-15-9-6-10-16-23)26(32)21-35-28(34)25-18-12-11-17-24(25)27(33)30(4)19-22-13-7-5-8-14-22/h5-18H,19-21H2,1-4H3
InChIKeyPJNCZKDEFUZZMR-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.94
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (PubChem CID 4832206) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
PubChem CID4832206
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H32N2O4/c1-29(2,3)31(20-23-15-9-6-10-16-23)26(32)21-35-28(34)25-18-12-11-17-24(25)27(33)30(4)19-22-13-7-5-8-14-22/h5-18H,19-21H2,1-4H3
InChIKeyPJNCZKDEFUZZMR-UHFFFAOYSA-N
XLogP4.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (CID 4832206) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The InChIKey is PJNCZKDEFUZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)31(20-23-15-9-6-10-16-23)26(32)21-35-28(34)25-18-12-11-17-24(25)27(33)30(4)19-22-13-7-5-8-14-22/h5-18H,19-21H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate has a molecular weight of 472.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 4832206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).