[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate

C29H42N2O6 — CID 5163739

About [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate (PubChem CID 5163739) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
• PubChem CID: 5163739
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCCC1CO
• InChI: InChI=1S/C29H42N2O6/c1-3-5-6-10-16-28(34)37-22-25(21-36-20-23-13-8-7-9-14-23)30-29(35)24(12-4-2)18-27(33)31-17-11-15-26(31)19-32/h3-4,7-9,13-14,24-26,32H,1-2,5-6,10-12,15-22H2,(H,30,35)
• InChIKey: SUVAGBNKDRNSLH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3-phenylmethoxypropyl] hept-6-enoate?

The IUPAC name of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate (CID 5163739) is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate.

What is the SMILES notation for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate?

The canonical SMILES for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate is C=CCCCCC(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)N1CCCC1CO.

What is the InChIKey of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate?

The InChIKey is SUVAGBNKDRNSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-3-5-6-10-16-28(34)37-22-25(21-36-20-23-13-8-7-9-14-23)30-29(35)24(12-4-2)18-27(33)31-17-11-15-26(31)19-32/h3-4,7-9,13-14,24-26,32H,1-2,5-6,10-12,15-22H2,(H,30,35).

What are the key properties of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate?

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate has a molecular weight of 514.66 g/mol, XLogP of 3.54, 18 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-phenylmethoxypropyl] hept-6-enoate is sourced from PubChem (CID 5163739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).