1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate

C33H44N2O5 — CID 4116323

About 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate

1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate (PubChem CID 4116323) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
• PubChem CID: 4116323
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OC(C)CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C33H44N2O5/c1-4-6-9-19-30(22-27-15-10-7-11-16-27)33(39)40-26(3)24-34-32(38)29(14-5-2)23-31(37)35(20-21-36)25-28-17-12-8-13-18-28/h4-5,7-8,10-13,15-18,26,29-30,36H,1-2,6,9,14,19-25H2,3H3,(H,34,38)
• InChIKey: TZCKBYKTWSAJHP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?

The IUPAC name of 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate (CID 4116323) is 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate.

What is the SMILES notation for 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?

The canonical SMILES for 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OC(C)CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?

The InChIKey is TZCKBYKTWSAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-4-6-9-19-30(22-27-15-10-7-11-16-27)33(39)40-26(3)24-34-32(38)29(14-5-2)23-31(37)35(20-21-36)25-28-17-12-8-13-18-28/h4-5,7-8,10-13,15-18,26,29-30,36H,1-2,6,9,14,19-25H2,3H3,(H,34,38).

What are the key properties of 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate?

1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate has a molecular weight of 548.72 g/mol, XLogP of 4.85, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate is sourced from PubChem (CID 4116323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).