tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate

C33H32N2O4 — CID 57053557

IUPACtert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C(NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)28-17-11-10-16-27(28)24-20-18-23(19-21-24)22-34-31(37)29(25-12-6-4-7-13-25)35-30(36)26-14-8-5-9-15-26/h4-21,29H,22H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyRANMQBWGEHQDJP-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.10
Rot. Bonds8

About tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate

tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate (PubChem CID 57053557) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate
PubChem CID57053557
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Nametert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C(NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)28-17-11-10-16-27(28)24-20-18-23(19-21-24)22-34-31(37)29(25-12-6-4-7-13-25)35-30(36)26-14-8-5-9-15-26/h4-21,29H,22H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyRANMQBWGEHQDJP-UHFFFAOYSA-N
XLogP6.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate (CID 57053557) is tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C(NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate?
The InChIKey is RANMQBWGEHQDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)28-17-11-10-16-27(28)24-20-18-23(19-21-24)22-34-31(37)29(25-12-6-4-7-13-25)35-30(36)26-14-8-5-9-15-26/h4-21,29H,22H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate has a molecular weight of 520.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 57053557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).