2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

C36H42N2O6 — CID 3635764

About 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 3635764) has the molecular formula C36H42N2O6 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• PubChem CID: 3635764
• Molecular Formula: C36H42N2O6
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• SMILES: CC(CO)NC(=O)CC1CC=CCC(Cc2ccccc2)C(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C36H42N2O6/c1-26(23-39)37-34(40)22-30-14-8-9-15-31(20-27-10-4-2-5-11-27)36(42)44-25-32(38-35(30)41)21-28-16-18-33(19-17-28)43-24-29-12-6-3-7-13-29/h2-13,16-19,26,30-32,39H,14-15,20-25H2,1H3,(H,37,40)(H,38,41)
• InChIKey: VTQIDGSXANFUGA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.55
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-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The IUPAC name of 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (CID 3635764) is 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The canonical SMILES for 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CC1CC=CCC(Cc2ccccc2)C(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O.

What is the InChIKey of 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The InChIKey is VTQIDGSXANFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O6/c1-26(23-39)37-34(40)22-30-14-8-9-15-31(20-27-10-4-2-5-11-27)36(42)44-25-32(38-35(30)41)21-28-16-18-33(19-17-28)43-24-29-12-6-3-7-13-29/h2-13,16-19,26,30-32,39H,14-15,20-25H2,1H3,(H,37,40)(H,38,41).

What are the key properties of 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 598.74 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 3635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).