(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate

C31H31F3N4O7 — CID 142177998

About (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate

(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate (PubChem CID 142177998) has the molecular formula C31H31F3N4O7 and a molecular weight of 628.60 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate
• PubChem CID: 142177998
• Molecular Formula: C31H31F3N4O7
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.21
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate
• SMILES: O=C(CCCNC(=O)NCc1ccccc1)NCC(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H31F3N4O7/c32-31(33,34)29(42)45-44-28(41)18-25(24-15-13-23(14-16-24)22-10-5-2-6-11-22)38-27(40)20-36-26(39)12-7-17-35-30(43)37-19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25H,7,12,17-20H2,(H,36,39)(H,38,40)(H2,35,37,43)
• InChIKey: LBLUEEUGNYYIHF-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate (CID 142177998) is (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate is O=C(CCCNC(=O)NCc1ccccc1)NCC(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate?

The InChIKey is LBLUEEUGNYYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O7/c32-31(33,34)29(42)45-44-28(41)18-25(24-15-13-23(14-16-24)22-10-5-2-6-11-22)38-27(40)20-36-26(39)12-7-17-35-30(43)37-19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25H,7,12,17-20H2,(H,36,39)(H,38,40)(H2,35,37,43).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate?

(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate has a molecular weight of 628.60 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate is sourced from PubChem (CID 142177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).