[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate

C37H44N2O5 — CID 4248548

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate (PubChem CID 4248548) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
• PubChem CID: 4248548
• Molecular Formula: C37H44N2O5
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.33
• IUPAC Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)NC(CO)Cc1ccccc1)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H44N2O5/c1-3-14-31(25-35(41)38-33(26-40)23-29-18-10-6-11-19-29)36(42)39-34(24-30-20-12-7-13-21-30)27-44-37(43)32(15-4-2)22-28-16-8-5-9-17-28/h3-13,16-21,31-34,40H,1-2,14-15,22-27H2,(H,38,41)(H,39,42)
• InChIKey: PCXPCUHECDKBDI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate (CID 4248548) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate.

What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)NC(CO)Cc1ccccc1)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The InChIKey is PCXPCUHECDKBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-3-14-31(25-35(41)38-33(26-40)23-29-18-10-6-11-19-29)36(42)39-34(24-30-20-12-7-13-21-30)27-44-37(43)32(15-4-2)22-28-16-8-5-9-17-28/h3-13,16-21,31-34,40H,1-2,14-15,22-27H2,(H,38,41)(H,39,42).

What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate has a molecular weight of 596.77 g/mol, XLogP of 4.99, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4248548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).