(1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C29H36N4O5 — CID 155994907

About (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 155994907) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 155994907
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: Cc1oncc1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3
• InChI: InChI=1S/C29H36N4O5/c1-20-23(18-30-38-20)27(35)33-14-10-24-22(19-33)9-5-6-11-29(12-15-37-16-13-29)28(36)32-25(26(34)31-24)17-21-7-3-2-4-8-21/h2-8,18,22,24-25H,9-17,19H2,1H3,(H,31,34)(H,32,36)/b6-5+/t22-,24+,25-/m1/s1
• InChIKey: JSMUPZOYXYUCQA-VMRXUYAJSA-N
• XLogP: 2.80
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The IUPAC name of (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 155994907) is (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

What is the SMILES notation for (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The canonical SMILES for (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is Cc1oncc1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3.

What is the InChIKey of (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is JSMUPZOYXYUCQA-VMRXUYAJSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-20-23(18-30-38-20)27(35)33-14-10-24-22(19-33)9-5-6-11-29(12-15-37-16-13-29)28(36)32-25(26(34)31-24)17-21-7-3-2-4-8-21/h2-8,18,22,24-25H,9-17,19H2,1H3,(H,31,34)(H,32,36)/b6-5+/t22-,24+,25-/m1/s1.

What are the key properties of (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

(1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 520.63 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 155994907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).