[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

C34H44N2O5 — CID 3621531

About [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (PubChem CID 3621531) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• PubChem CID: 3621531
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)c1ccccc1
• InChI: InChI=1S/C34H44N2O5/c1-3-5-8-19-29(22-26-15-9-6-10-16-26)34(40)41-25-31(27-17-11-7-12-18-27)35-33(39)28(14-4-2)23-32(38)36-21-13-20-30(36)24-37/h3-4,6-7,9-12,15-18,28-31,37H,1-2,5,8,13-14,19-25H2,(H,35,39)
• InChIKey: GDGLVXWKDRUZTK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The IUPAC name of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (CID 3621531) is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

What is the SMILES notation for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The canonical SMILES for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)c1ccccc1.

What is the InChIKey of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The InChIKey is GDGLVXWKDRUZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-3-5-8-19-29(22-26-15-9-6-10-16-26)34(40)41-25-31(27-17-11-7-12-18-27)35-33(39)28(14-4-2)23-32(38)36-21-13-20-30(36)24-37/h3-4,6-7,9-12,15-18,28-31,37H,1-2,5,8,13-14,19-25H2,(H,35,39).

What are the key properties of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate has a molecular weight of 560.74 g/mol, XLogP of 5.17, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 3621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).