4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

C31H38Cl2F2N4O5 — CID 122689621

About 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (PubChem CID 122689621) has the molecular formula C31H38Cl2F2N4O5 and a molecular weight of 655.57 g/mol. Its IUPAC name is 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
• PubChem CID: 122689621
• Molecular Formula: C31H38Cl2F2N4O5
• Molecular Weight: 655.57 g/mol
• Exact Mass: 654.22
• IUPAC Name: 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C31H38Cl2F2N4O5/c1-20(2)27(28(41)31(34,35)30(43)36-12-13-39-14-16-44-17-15-39)38-29(42)25(19-21-6-4-3-5-7-21)37-26(40)11-9-22-8-10-23(32)24(33)18-22/h3-8,10,18,20,25,27H,9,11-17,19H2,1-2H3,(H,36,43)(H,37,40)(H,38,42)
• InChIKey: AWJPYJAVRSETTG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The IUPAC name of 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (CID 122689621) is 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.

What is the SMILES notation for 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The canonical SMILES for 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1.

What is the InChIKey of 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The InChIKey is AWJPYJAVRSETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2F2N4O5/c1-20(2)27(28(41)31(34,35)30(43)36-12-13-39-14-16-44-17-15-39)38-29(42)25(19-21-6-4-3-5-7-21)37-26(40)11-9-22-8-10-23(32)24(33)18-22/h3-8,10,18,20,25,27H,9,11-17,19H2,1-2H3,(H,36,43)(H,37,40)(H,38,42).

What are the key properties of 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide has a molecular weight of 655.57 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is sourced from PubChem (CID 122689621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).