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

C30H38N2O5 — CID 6609572

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

2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609572) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• PubChem CID: 6609572
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C30H38N2O5/c33-21-26(18-23-12-6-4-7-13-23)31-28(34)20-25-16-10-2-1-3-11-17-29(35)37-22-27(32-30(25)36)19-24-14-8-5-9-15-24/h2,4-10,12-15,25-27,33H,1,3,11,16-22H2,(H,31,34)(H,32,36)/t25-,26-,27-/m1/s1
• InChIKey: FBRDRAFDLZDXNG-ZONZVBGPSA-N
• XLogP: 3.50
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.50
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-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609572) is 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

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

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

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

The InChIKey is FBRDRAFDLZDXNG-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H38N2O5/c33-21-26(18-23-12-6-4-7-13-23)31-28(34)20-25-16-10-2-1-3-11-17-29(35)37-22-27(32-30(25)36)19-24-14-8-5-9-15-24/h2,4-10,12-15,25-27,33H,1,3,11,16-22H2,(H,31,34)(H,32,36)/t25-,26-,27-/m1/s1.

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

2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 506.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).