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

C32H40N2O5 — CID 6609006

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

2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609006) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609006
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C32H40N2O5/c35-22-28(20-25-13-6-2-7-14-25)33-30(36)21-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(38)39-23-29-17-10-18-34(29)31(26)37/h1-8,11-14,26-29,35H,9-10,15-23H2,(H,33,36)/t26-,27-,28+,29+/m1/s1
• InChIKey: FDQGZCJJIXBOFW-GKQHHHCTSA-N
• XLogP: 3.85
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• 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	3.85
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-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609006) is 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1.

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

The InChIKey is FDQGZCJJIXBOFW-GKQHHHCTSA-N. The full InChI is InChI=1S/C32H40N2O5/c35-22-28(20-25-13-6-2-7-14-25)33-30(36)21-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(38)39-23-29-17-10-18-34(29)31(26)37/h1-8,11-14,26-29,35H,9-10,15-23H2,(H,33,36)/t26-,27-,28+,29+/m1/s1.

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

2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 532.68 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).