[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate

C34H45N3O9 — CID 4065219

About [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 4065219) has the molecular formula C34H45N3O9 and a molecular weight of 639.75 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 4065219
• Molecular Formula: C34H45N3O9
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.32
• IUPAC Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)NCCOCCO)C(=O)NC(COCc1ccccc1)COC(=O)C(CC=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H45N3O9/c1-3-11-28(21-31(39)35-17-19-43-20-18-38)32(40)36-29(24-44-22-26-13-7-5-8-14-26)25-45-33(41)30(12-4-2)37-34(42)46-23-27-15-9-6-10-16-27/h3-10,13-16,28-30,38H,1-2,11-12,17-25H2,(H,35,39)(H,36,40)(H,37,42)
• InChIKey: LBUNKQCNDUBGRK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 4065219) is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)NCCOCCO)C(=O)NC(COCc1ccccc1)COC(=O)C(CC=C)NC(=O)OCc1ccccc1.

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

The InChIKey is LBUNKQCNDUBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O9/c1-3-11-28(21-31(39)35-17-19-43-20-18-38)32(40)36-29(24-44-22-26-13-7-5-8-14-26)25-45-33(41)30(12-4-2)37-34(42)46-23-27-15-9-6-10-16-27/h3-10,13-16,28-30,38H,1-2,11-12,17-25H2,(H,35,39)(H,36,40)(H,37,42).

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

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 639.75 g/mol, XLogP of 2.81, 23 rotatable bonds, 4 hydrogen bond donors, and 9 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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 4065219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).