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

C30H38N2O6 — CID 6607849

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

2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6607849) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• PubChem CID: 6607849
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• SMILES: O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C30H38N2O6/c33-16-18-37-17-15-31-28(34)21-25-13-7-8-14-26(19-23-9-3-1-4-10-23)30(36)38-22-27(32-29(25)35)20-24-11-5-2-6-12-24/h1-12,25-27,33H,13-22H2,(H,31,34)(H,32,35)/t25-,26+,27+/m1/s1
• InChIKey: GBBVXWZNAHMUNT-PVHODMMVSA-N
• XLogP: 2.60
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6607849) is 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

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

The canonical SMILES for 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)NCCOCCO.

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

The InChIKey is GBBVXWZNAHMUNT-PVHODMMVSA-N. The full InChI is InChI=1S/C30H38N2O6/c33-16-18-37-17-15-31-28(34)21-25-13-7-8-14-26(19-23-9-3-1-4-10-23)30(36)38-22-27(32-29(25)35)20-24-11-5-2-6-12-24/h1-12,25-27,33H,13-22H2,(H,31,34)(H,32,35)/t25-,26+,27+/m1/s1.

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

2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 522.64 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6607849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).