[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate

C39H48N2O7 — CID 4573063

About [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate (PubChem CID 4573063) has the molecular formula C39H48N2O7 and a molecular weight of 656.82 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate
• PubChem CID: 4573063
• Molecular Formula: C39H48N2O7
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.35
• IUPAC Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)NCCOCCO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C39H48N2O7/c1-3-11-33(27-37(43)40-21-23-46-24-22-42)38(44)41-35(29-48-39(45)34(12-4-2)25-30-13-7-5-8-14-30)26-31-17-19-36(20-18-31)47-28-32-15-9-6-10-16-32/h3-10,13-20,33-35,42H,1-2,11-12,21-29H2,(H,40,43)(H,41,44)
• InChIKey: HIDWPMIKDVAGSV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate?

The IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate (CID 4573063) is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate.

What is the SMILES notation for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate?

The canonical SMILES for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)NCCOCCO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate?

The InChIKey is HIDWPMIKDVAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O7/c1-3-11-33(27-37(43)40-21-23-46-24-22-42)38(44)41-35(29-48-39(45)34(12-4-2)25-30-13-7-5-8-14-30)26-31-17-19-36(20-18-31)47-28-32-15-9-6-10-16-32/h3-10,13-20,33-35,42H,1-2,11-12,21-29H2,(H,40,43)(H,41,44).

What are the key properties of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate?

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate has a molecular weight of 656.82 g/mol, XLogP of 4.98, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4573063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).