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

C31H40N2O7 — CID 6608358

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

2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6608358) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• PubChem CID: 6608358
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• SMILES: COC[C@@H]1NC(=O)[C@@H](CC(=O)NCCOCCO)CC=CC[C@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H40N2O7/c1-38-22-27-29(24-12-6-3-7-13-24)40-31(37)26(20-23-10-4-2-5-11-23)15-9-8-14-25(30(36)33-27)21-28(35)32-16-18-39-19-17-34/h2-13,25-27,29,34H,14-22H2,1H3,(H,32,35)(H,33,36)/t25-,26-,27+,29+/m1/s1
• InChIKey: KOGHYOVNOCKJJT-DIBLIPFTSA-N
• XLogP: 2.74
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.74
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-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

The IUPAC name of 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6608358) is 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

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

The canonical SMILES for 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is COC[C@@H]1NC(=O)[C@@H](CC(=O)NCCOCCO)CC=CC[C@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1.

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

The InChIKey is KOGHYOVNOCKJJT-DIBLIPFTSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-38-22-27-29(24-12-6-3-7-13-24)40-31(37)26(20-23-10-4-2-5-11-23)15-9-8-14-25(30(36)33-27)21-28(35)32-16-18-39-19-17-34/h2-13,25-27,29,34H,14-22H2,1H3,(H,32,35)(H,33,36)/t25-,26-,27+,29+/m1/s1.

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

2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-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 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6608358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).