[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate

C33H44N2O5 — CID 6605350

About [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6605350) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6605350
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](C)NC(=O)[C@H](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)40-25-26(3)34-32(38)29(14-5-2)23-31(37)35(20-21-36)24-28-17-12-8-13-18-28/h4-5,7-8,10-13,15-18,26,29-30,36H,1-2,6,9,14,19-25H2,3H3,(H,34,38)/t26-,29+,30+/m0/s1
• InChIKey: MCZBHANDSYSQDK-NPBSGPTKSA-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 [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate (CID 6605350) is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is MCZBHANDSYSQDK-NPBSGPTKSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-4-6-9-19-30(22-27-15-10-7-11-16-27)33(39)40-25-26(3)34-32(38)29(14-5-2)23-31(37)35(20-21-36)24-28-17-12-8-13-18-28/h4-5,7-8,10-13,15-18,26,29-30,36H,1-2,6,9,14,19-25H2,3H3,(H,34,38)/t26-,29+,30+/m0/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate?

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-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 [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6605350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).