N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

C32H40N2O5 — CID 6609018

About N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6609018) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 6609018
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)CC=CCC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C32H40N2O5/c35-20-19-33(23-26-13-6-2-7-14-26)30(36)22-27-15-8-3-9-16-28(21-25-11-4-1-5-12-25)32(38)39-24-29-17-10-18-34(29)31(27)37/h1-8,11-14,27-29,35H,9-10,15-24H2/t27-,28-,29+/m1/s1
• InChIKey: SMDDHCXUVVDDLL-NLDZOOGBSA-N
• XLogP: 4.15
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
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 N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (CID 6609018) is N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)CC=CCC[C@@H]1Cc1ccccc1.

What is the InChIKey of N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is SMDDHCXUVVDDLL-NLDZOOGBSA-N. The full InChI is InChI=1S/C32H40N2O5/c35-20-19-33(23-26-13-6-2-7-14-26)30(36)22-27-15-8-3-9-16-28(21-25-11-4-1-5-12-25)32(38)39-24-29-17-10-18-34(29)31(27)37/h1-8,11-14,27-29,35H,9-10,15-24H2/t27-,28-,29+/m1/s1.

What are the key properties of N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 532.68 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).