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

C33H44N2O5 — CID 6609382

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

N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6609382) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 6609382
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C33H44N2O5/c1-25(2)30-24-40-33(39)29(21-26-13-7-5-8-14-26)18-12-4-3-11-17-28(32(38)34-30)22-31(37)35(19-20-36)23-27-15-9-6-10-16-27/h3,5-11,13-16,25,28-30,36H,4,12,17-24H2,1-2H3,(H,34,38)/t28-,29-,30-/m1/s1
• InChIKey: UHTSCABATXSEQL-IDZRBWSNSA-N
• XLogP: 4.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• 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	4.69
H-Bond Donors ≤ 5	2
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 N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6609382) is N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

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

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

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

The InChIKey is UHTSCABATXSEQL-IDZRBWSNSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-25(2)30-24-40-33(39)29(21-26-13-7-5-8-14-26)18-12-4-3-11-17-28(32(38)34-30)22-31(37)35(19-20-36)23-27-15-9-6-10-16-27/h3,5-11,13-16,25,28-30,36H,4,12,17-24H2,1-2H3,(H,34,38)/t28-,29-,30-/m1/s1.

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

N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 548.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6609382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).