[(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

C26H23ClN2O4 — CID 92818965

About [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate

[(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 92818965) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
• PubChem CID: 92818965
• Molecular Formula: C26H23ClN2O4
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.13
• IUPAC Name: [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
• SMILES: CC(=O)O[C@@H](C(=O)N(Cc1nc2cc(C)ccc2o1)Cc1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C26H23ClN2O4/c1-17-12-13-23-22(14-17)28-24(33-23)16-29(15-20-10-6-7-11-21(20)27)26(31)25(32-18(2)30)19-8-4-3-5-9-19/h3-14,25H,15-16H2,1-2H3/t25-/m1/s1
• InChIKey: MWGFTIJDPYGQJS-RUZDIDTESA-N
• XLogP: 5.62
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The IUPAC name of [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate (CID 92818965) is [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate.

What is the SMILES notation for [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The canonical SMILES for [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@@H](C(=O)N(Cc1nc2cc(C)ccc2o1)Cc1ccccc1Cl)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

The InChIKey is MWGFTIJDPYGQJS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-17-12-13-23-22(14-17)28-24(33-23)16-29(15-20-10-6-7-11-21(20)27)26(31)25(32-18(2)30)19-8-4-3-5-9-19/h3-14,25H,15-16H2,1-2H3/t25-/m1/s1.

What are the key properties of [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate?

[(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 462.93 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2-chlorophenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 92818965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).