[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate

C31H40N2O6 — CID 4639736

About [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate (PubChem CID 4639736) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
• PubChem CID: 4639736
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)NCCOCCO)C(=O)NCC(OC(=O)C(CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H40N2O6/c1-3-11-26(22-29(35)32-17-19-38-20-18-34)30(36)33-23-28(25-15-9-6-10-16-25)39-31(37)27(12-4-2)21-24-13-7-5-8-14-24/h3-10,13-16,26-28,34H,1-2,11-12,17-23H2,(H,32,35)(H,33,36)
• InChIKey: ICDHMJAPQZLHFH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
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-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?

The IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate (CID 4639736) is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate.

What is the SMILES notation for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?

The canonical SMILES for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)NCCOCCO)C(=O)NCC(OC(=O)C(CC=C)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?

The InChIKey is ICDHMJAPQZLHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-3-11-26(22-29(35)32-17-19-38-20-18-34)30(36)33-23-28(25-15-9-6-10-16-25)39-31(37)27(12-4-2)21-24-13-7-5-8-14-24/h3-10,13-16,26-28,34H,1-2,11-12,17-23H2,(H,32,35)(H,33,36).

What are the key properties of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate?

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate has a molecular weight of 536.67 g/mol, XLogP of 3.53, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).