[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate

C32H42N2O6 — CID 6607301

About [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate

[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6607301) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6607301
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)NCCOCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H42N2O6/c1-3-11-27(23-30(36)33-17-19-39-20-18-35)31(37)34-29(22-26-15-9-6-10-16-26)24-40-32(38)28(12-4-2)21-25-13-7-5-8-14-25/h3-10,13-16,27-29,35H,1-2,11-12,17-24H2,(H,33,36)(H,34,37)/t27-,28-,29-/m1/s1
• InChIKey: JXEZDTGQDWTGAP-MPFGFTFXSA-N
• XLogP: 3.40
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.40
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 [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate (CID 6607301) is [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate is C=CC[C@H](CC(=O)NCCOCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is JXEZDTGQDWTGAP-MPFGFTFXSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-3-11-27(23-30(36)33-17-19-39-20-18-35)31(37)34-29(22-26-15-9-6-10-16-26)24-40-32(38)28(12-4-2)21-25-13-7-5-8-14-25/h3-10,13-16,27-29,35H,1-2,11-12,17-24H2,(H,33,36)(H,34,37)/t27-,28-,29-/m1/s1.

What are the key properties of [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 550.70 g/mol, XLogP of 3.40, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6607301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).