[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

C29H26ClNO7 — CID 40736197

About [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (PubChem CID 40736197) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
• PubChem CID: 40736197
• Molecular Formula: C29H26ClNO7
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.14
• IUPAC Name: [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
• SMILES: C[C@H](OC(=O)CCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)c2ccccc2)cc1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H26ClNO7/c1-18(27(34)21-8-12-23(30)13-9-21)37-26(33)17-16-25(32)31-24-14-10-22(11-15-24)29(36)38-19(2)28(35)20-6-4-3-5-7-20/h3-15,18-19H,16-17H2,1-2H3,(H,31,32)/t18-,19+/m0/s1
• InChIKey: ROLKYURHECUPAI-RBUKOAKNSA-N
• XLogP: 5.30
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?

The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate (CID 40736197) is [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate.

What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is C[C@H](OC(=O)CCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)c2ccccc2)cc1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?

The InChIKey is ROLKYURHECUPAI-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-18(27(34)21-8-12-23(30)13-9-21)37-26(33)17-16-25(32)31-24-14-10-22(11-15-24)29(36)38-19(2)28(35)20-6-4-3-5-7-20/h3-15,18-19H,16-17H2,1-2H3,(H,31,32)/t18-,19+/m0/s1.

What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate?

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate has a molecular weight of 535.98 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 40736197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).