N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide

C37H54N4O8 — CID 126699016

About N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide

N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide (PubChem CID 126699016) has the molecular formula C37H54N4O8 and a molecular weight of 682.86 g/mol. Its IUPAC name is N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide
• PubChem CID: 126699016
• Molecular Formula: C37H54N4O8
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.39
• IUPAC Name: N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide
• SMILES: O=C(CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C3CCCC3)C2=O)cc1)NCCC(=O)C1CCCCC1
• InChI: InChI=1S/C37H54N4O8/c42-32(29-8-2-1-3-9-29)16-19-38-33(43)15-12-27-10-13-30(14-11-27)40-35(45)18-22-48-24-25-49-23-20-39-34(44)17-21-41-36(46)26-31(37(41)47)28-6-4-5-7-28/h10-11,13-14,28-29,31H,1-9,12,15-26H2,(H,38,43)(H,39,44)(H,40,45)
• InChIKey: MUQHILGJPVEMMV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide?

The IUPAC name of N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide (CID 126699016) is N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide.

What is the SMILES notation for N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide?

The canonical SMILES for N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide is O=C(CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C3CCCC3)C2=O)cc1)NCCC(=O)C1CCCCC1.

What is the InChIKey of N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide?

The InChIKey is MUQHILGJPVEMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O8/c42-32(29-8-2-1-3-9-29)16-19-38-33(43)15-12-27-10-13-30(14-11-27)40-35(45)18-22-48-24-25-49-23-20-39-34(44)17-21-41-36(46)26-31(37(41)47)28-6-4-5-7-28/h10-11,13-14,28-29,31H,1-9,12,15-26H2,(H,38,43)(H,39,44)(H,40,45).

What are the key properties of N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide?

N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide has a molecular weight of 682.86 g/mol, XLogP of 3.71, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexyl-3-oxopropyl)-3-[4-[3-[2-[2-[3-(3-cyclopentyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]propanamide is sourced from PubChem (CID 126699016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).