2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C31H40N2O7 — CID 4093350

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

2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 4093350) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• PubChem CID: 4093350
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• SMILES: O=C(CC1CC=CCC(Cc2ccccc2)C(=O)OCC(COCc2ccccc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C31H40N2O7/c34-16-18-38-17-15-32-29(35)20-26-13-7-8-14-27(19-24-9-3-1-4-10-24)31(37)40-23-28(33-30(26)36)22-39-21-25-11-5-2-6-12-25/h1-12,26-28,34H,13-23H2,(H,32,35)(H,33,36)
• InChIKey: GYZSAHBRXONHCH-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

The IUPAC name of 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 4093350) is 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

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

The canonical SMILES for 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(CC1CC=CCC(Cc2ccccc2)C(=O)OCC(COCc2ccccc2)NC1=O)NCCOCCO.

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

The InChIKey is GYZSAHBRXONHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c34-16-18-38-17-15-32-29(35)20-26-13-7-8-14-27(19-24-9-3-1-4-10-24)31(37)40-23-28(33-30(26)36)22-39-21-25-11-5-2-6-12-25/h1-12,26-28,34H,13-23H2,(H,32,35)(H,33,36).

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

2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 552.67 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 4093350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).