4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid

C25H39N3O4 — CID 155993004

About 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid

4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid (PubChem CID 155993004) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
• PubChem CID: 155993004
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCCC(=O)O)ccc21
• InChI: InChI=1S/C25H39N3O4/c1-19(2)17-27-14-7-5-4-6-8-15-28(20(3)29)23-12-11-21(16-22(23)18-27)25(32)26-13-9-10-24(30)31/h11-12,16,19H,4-10,13-15,17-18H2,1-3H3,(H,26,32)(H,30,31)
• InChIKey: RRZUZMQTCXULPM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid?

The IUPAC name of 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid (CID 155993004) is 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid?

The canonical SMILES for 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCCC(=O)O)ccc21.

What is the InChIKey of 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid?

The InChIKey is RRZUZMQTCXULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-19(2)17-27-14-7-5-4-6-8-15-28(20(3)29)23-12-11-21(16-22(23)18-27)25(32)26-13-9-10-24(30)31/h11-12,16,19H,4-10,13-15,17-18H2,1-3H3,(H,26,32)(H,30,31).

What are the key properties of 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid?

4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid has a molecular weight of 445.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid is sourced from PubChem (CID 155993004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).