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

C31H38N2O5 — CID 6608520

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

2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6608520) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• PubChem CID: 6608520
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• SMILES: O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NC1(CO)CCCC1
• InChI: InChI=1S/C31H38N2O5/c34-22-31(17-9-10-18-31)33-28(35)20-25-15-7-8-16-26(19-23-11-3-1-4-12-23)30(37)38-27(21-32-29(25)36)24-13-5-2-6-14-24/h1-8,11-14,25-27,34H,9-10,15-22H2,(H,32,36)(H,33,35)/t25-,26+,27+/m1/s1
• InChIKey: YVJZGFYZEMHRDB-PVHODMMVSA-N
• XLogP: 4.02
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

The IUPAC name of 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 6608520) is 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

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

The canonical SMILES for 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NC1(CO)CCCC1.

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

The InChIKey is YVJZGFYZEMHRDB-PVHODMMVSA-N. The full InChI is InChI=1S/C31H38N2O5/c34-22-31(17-9-10-18-31)33-28(35)20-25-15-7-8-16-26(19-23-11-3-1-4-12-23)30(37)38-27(21-32-29(25)36)24-13-5-2-6-14-24/h1-8,11-14,25-27,34H,9-10,15-22H2,(H,32,36)(H,33,35)/t25-,26+,27+/m1/s1.

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

2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 518.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6608520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).