N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide

C28H43N3O4 — CID 20779383

About N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide

N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide (PubChem CID 20779383) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide.

Molecular Properties

• Compound Name: N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide
• PubChem CID: 20779383
• Molecular Formula: C28H43N3O4
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.33
• IUPAC Name: N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide
• SMILES: CCCCCC(CC(=O)N1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1CO
• InChI: InChI=1S/C28H43N3O4/c1-2-3-6-14-23(20-26(33)30-16-9-5-10-17-30)27(34)29-25(19-22-12-7-4-8-13-22)28(35)31-18-11-15-24(31)21-32/h4,7-8,12-13,23-25,32H,2-3,5-6,9-11,14-21H2,1H3,(H,29,34)
• InChIKey: BCATVTOQRCPVQR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide?

The IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide (CID 20779383) is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide.

What is the SMILES notation for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide?

The canonical SMILES for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide is CCCCCC(CC(=O)N1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1CO.

What is the InChIKey of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide?

The InChIKey is BCATVTOQRCPVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-2-3-6-14-23(20-26(33)30-16-9-5-10-17-30)27(34)29-25(19-22-12-7-4-8-13-22)28(35)31-18-11-15-24(31)21-32/h4,7-8,12-13,23-25,32H,2-3,5-6,9-11,14-21H2,1H3,(H,29,34).

What are the key properties of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide?

N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide has a molecular weight of 485.67 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide is sourced from PubChem (CID 20779383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).