[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

C38H46N2O5 — CID 3700996

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (PubChem CID 3700996) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• PubChem CID: 3700996
• Molecular Formula: C38H46N2O5
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.34
• IUPAC Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H46N2O5/c1-3-5-9-23-33(24-29-17-10-6-11-18-29)38(44)45-28-35(31-21-14-8-15-22-31)40-37(43)32(16-4-2)26-36(42)39-34(27-41)25-30-19-12-7-13-20-30/h3-4,6-8,10-15,17-22,32-35,41H,1-2,5,9,16,23-28H2,(H,39,42)(H,40,43)
• InChIKey: XBXLWWHDKLTDOH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
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 [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (CID 3700996) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The InChIKey is XBXLWWHDKLTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-3-5-9-23-33(24-29-17-10-6-11-18-29)38(44)45-28-35(31-21-14-8-15-22-31)40-37(43)32(16-4-2)26-36(42)39-34(27-41)25-30-19-12-7-13-20-30/h3-4,6-8,10-15,17-22,32-35,41H,1-2,5,9,16,23-28H2,(H,39,42)(H,40,43).

What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate has a molecular weight of 610.80 g/mol, XLogP of 5.90, 20 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]-2-phenylethyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 3700996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).