2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

C30H38N2O6 — CID 5086543

About 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 5086543) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• PubChem CID: 5086543
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• SMILES: CC(CO)NC(=O)CC1CC=CCCCC(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C30H38N2O6/c1-22(19-33)31-28(34)18-25-11-7-2-3-8-12-29(35)38-21-26(32-30(25)36)17-23-13-15-27(16-14-23)37-20-24-9-5-4-6-10-24/h2,4-7,9-10,13-16,22,25-26,33H,3,8,11-12,17-21H2,1H3,(H,31,34)(H,32,36)
• InChIKey: VGMFMKDZRFTCRJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The IUPAC name of 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (CID 5086543) is 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The canonical SMILES for 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CC1CC=CCCCC(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O.

What is the InChIKey of 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The InChIKey is VGMFMKDZRFTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-22(19-33)31-28(34)18-25-11-7-2-3-8-12-29(35)38-21-26(32-30(25)36)17-23-13-15-27(16-14-23)37-20-24-9-5-4-6-10-24/h2,4-7,9-10,13-16,22,25-26,33H,3,8,11-12,17-21H2,1H3,(H,31,34)(H,32,36).

What are the key properties of 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 522.64 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 5086543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).