[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate

C33H42N2O7 — CID 3574089

About [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate (PubChem CID 3574089) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
• PubChem CID: 3574089
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H42N2O7/c1-3-5-6-13-19-31(38)41-25-29(33(40)42-24-27-17-11-8-12-18-27)34-32(39)28(14-4-2)22-30(37)35(20-21-36)23-26-15-9-7-10-16-26/h3-4,7-12,15-18,28-29,36H,1-2,5-6,13-14,19-25H2,(H,34,39)
• InChIKey: UVYFPLROVYLJIU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate?

The IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate (CID 3574089) is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate.

What is the SMILES notation for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate?

The canonical SMILES for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate is C=CCCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate?

The InChIKey is UVYFPLROVYLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-3-5-6-13-19-31(38)41-25-29(33(40)42-24-27-17-11-8-12-18-27)34-32(39)28(14-4-2)22-30(37)35(20-21-36)23-26-15-9-7-10-16-26/h3-4,7-12,15-18,28-29,36H,1-2,5-6,13-14,19-25H2,(H,34,39).

What are the key properties of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate?

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate has a molecular weight of 578.71 g/mol, XLogP of 4.11, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate is sourced from PubChem (CID 3574089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).