[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

C28H40F2N4O7 — CID 145029898

About [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 145029898) has the molecular formula C28H40F2N4O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 145029898
• Molecular Formula: C28H40F2N4O7
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.29
• IUPAC Name: [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
• SMILES: COC(=O)C(COC(=O)C1CCCN1C(C)=O)NC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C
• InChI: InChI=1S/C28H40F2N4O7/c1-17(2)8-5-6-10-31-28(39)33-22(14-19-12-20(29)15-21(30)13-19)25(36)32-23(26(37)40-4)16-41-27(38)24-9-7-11-34(24)18(3)35/h12-13,15,17,22-24H,5-11,14,16H2,1-4H3,(H,32,36)(H2,31,33,39)
• InChIKey: PAEFLMXIPRVZPY-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (CID 145029898) is [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)C(COC(=O)C1CCCN1C(C)=O)NC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C.

What is the InChIKey of [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The InChIKey is PAEFLMXIPRVZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O7/c1-17(2)8-5-6-10-31-28(39)33-22(14-19-12-20(29)15-21(30)13-19)25(36)32-23(26(37)40-4)16-41-27(38)24-9-7-11-34(24)18(3)35/h12-13,15,17,22-24H,5-11,14,16H2,1-4H3,(H,32,36)(H2,31,33,39).

What are the key properties of [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 145029898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).