[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate

C33H44N2O6 — CID 6607407

About [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate

[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6607407) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6607407
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)NCCOCCO)c1ccccc1
• InChI: InChI=1S/C33H44N2O6/c1-3-5-8-18-29(23-26-14-9-6-10-15-26)33(39)41-30(27-16-11-7-12-17-27)25-35-32(38)28(13-4-2)24-31(37)34-19-21-40-22-20-36/h3-4,6-7,9-12,14-17,28-30,36H,1-2,5,8,13,18-25H2,(H,34,37)(H,35,38)/t28?,29-,30-/m1/s1
• InChIKey: XWYICDVUUMQTCR-GVKMRLRKSA-N
• XLogP: 4.31
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate (CID 6607407) is [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)NCCOCCO)c1ccccc1.

What is the InChIKey of [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is XWYICDVUUMQTCR-GVKMRLRKSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-3-5-8-18-29(23-26-14-9-6-10-15-26)33(39)41-30(27-16-11-7-12-17-27)25-35-32(38)28(13-4-2)24-31(37)34-19-21-40-22-20-36/h3-4,6-7,9-12,14-17,28-30,36H,1-2,5,8,13,18-25H2,(H,34,37)(H,35,38)/t28?,29-,30-/m1/s1.

What are the key properties of [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate?

[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 564.72 g/mol, XLogP of 4.31, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6607407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).