2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C35H40N2O5 — CID 6609185

About 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609185) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609185
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C35H40N2O5/c38-25-31(22-27-15-7-2-8-16-27)37-33(39)23-29-19-11-4-12-20-30(21-26-13-5-1-6-14-26)35(41)42-32(24-36-34(29)40)28-17-9-3-10-18-28/h1-11,13-18,29-32,38H,12,19-25H2,(H,36,40)(H,37,39)/t29-,30-,31+,32+/m1/s1
• InChIKey: UKLLWUVMMYRGHT-ZRTHHSRSSA-N
• XLogP: 4.71
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	4.71
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,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609185) is 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is UKLLWUVMMYRGHT-ZRTHHSRSSA-N. The full InChI is InChI=1S/C35H40N2O5/c38-25-31(22-27-15-7-2-8-16-27)37-33(39)23-29-19-11-4-12-20-30(21-26-13-5-1-6-14-26)35(41)42-32(24-36-34(29)40)28-17-9-3-10-18-28/h1-11,13-18,29-32,38H,12,19-25H2,(H,36,40)(H,37,39)/t29-,30-,31+,32+/m1/s1.

What are the key properties of 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 568.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R,12R)-12-benzyl-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).