[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate

C38H44N2O5 — CID 4196623

About [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate (PubChem CID 4196623) has the molecular formula C38H44N2O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
• PubChem CID: 4196623
• Molecular Formula: C38H44N2O5
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.33
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C38H44N2O5/c1-3-13-31(24-36(42)40-25-33-20-12-11-19-30(33)23-35(40)26-41)37(43)39-34(22-29-17-9-6-10-18-29)27-45-38(44)32(14-4-2)21-28-15-7-5-8-16-28/h3-12,15-20,31-32,34-35,41H,1-2,13-14,21-27H2,(H,39,43)
• InChIKey: QJHDNWKPDZAWHV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate (CID 4196623) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate.

What is the SMILES notation for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The canonical SMILES for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate is C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(COC(=O)C(CC=C)Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

The InChIKey is QJHDNWKPDZAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O5/c1-3-13-31(24-36(42)40-25-33-20-12-11-19-30(33)23-35(40)26-41)37(43)39-34(22-29-17-9-6-10-18-29)27-45-38(44)32(14-4-2)21-28-15-7-5-8-16-28/h3-12,15-20,31-32,34-35,41H,1-2,13-14,21-27H2,(H,39,43).

What are the key properties of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate?

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate has a molecular weight of 608.78 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate is sourced from PubChem (CID 4196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).