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

C33H44N2O5 — CID 6609265

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

2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609265) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609265
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C33H44N2O5/c1-24(2)30-23-40-33(39)28(19-25-13-7-5-8-14-25)18-12-4-3-11-17-27(32(38)35-30)21-31(37)34-29(22-36)20-26-15-9-6-10-16-26/h3,5-11,13-16,24,27-30,36H,4,12,17-23H2,1-2H3,(H,34,37)(H,35,38)/t27-,28-,29-,30-/m1/s1
• InChIKey: VZACQVRKWCDLGR-SKKKGAJSSA-N
• XLogP: 4.39
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	4.39
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-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609265) is 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1.

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

The InChIKey is VZACQVRKWCDLGR-SKKKGAJSSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-24(2)30-23-40-33(39)28(19-25-13-7-5-8-14-25)18-12-4-3-11-17-27(32(38)35-30)21-31(37)34-29(22-36)20-26-15-9-6-10-16-26/h3,5-11,13-16,24,27-30,36H,4,12,17-23H2,1-2H3,(H,34,37)(H,35,38)/t27-,28-,29-,30-/m1/s1.

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

2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 548.72 g/mol, XLogP of 4.39, 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-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).