2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C36H42N2O5 — CID 6609282

About 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609282) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609282
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C36H42N2O5/c39-25-32(23-28-16-8-4-9-17-28)37-34(40)24-30-20-10-1-2-11-21-31(22-27-14-6-3-7-15-27)36(42)43-26-33(38-35(30)41)29-18-12-5-13-19-29/h1,3-10,12-19,30-33,39H,2,11,20-26H2,(H,37,40)(H,38,41)/t30-,31-,32+,33-/m1/s1
• InChIKey: JJUVTXYWJXUBMF-NXVJRICRSA-N
• XLogP: 5.10
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.10
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-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609282) is 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is JJUVTXYWJXUBMF-NXVJRICRSA-N. The full InChI is InChI=1S/C36H42N2O5/c39-25-32(23-28-16-8-4-9-17-28)37-34(40)24-30-20-10-1-2-11-21-31(22-27-14-6-3-7-15-27)36(42)43-26-33(38-35(30)41)29-18-12-5-13-19-29/h1,3-10,12-19,30-33,39H,2,11,20-26H2,(H,37,40)(H,38,41)/t30-,31-,32+,33-/m1/s1.

What are the key properties of 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 582.74 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).