N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide

C28H42N2O6 — CID 158453193

About N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide

N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide (PubChem CID 158453193) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide
• PubChem CID: 158453193
• Molecular Formula: C28H42N2O6
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide
• SMILES: CCCCNC(=O)CCC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)CO)[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C28H42N2O6/c1-4-5-14-29-27(34)13-12-25(32)24-17-20-8-10-21(11-9-20)36-15-6-7-22(26(33)18-31)23(16-19(2)3)28(35)30-24/h8-11,19,22-24,31H,4-7,12-18H2,1-3H3,(H,29,34)(H,30,35)/t22-,23+,24-/m0/s1
• InChIKey: SPRFTDQBJGVFKG-VXNXHJTFSA-N
• XLogP: 2.99
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide?

The IUPAC name of N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide (CID 158453193) is N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide.

What is the SMILES notation for N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide?

The canonical SMILES for N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide is CCCCNC(=O)CCC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)CO)[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide?

The InChIKey is SPRFTDQBJGVFKG-VXNXHJTFSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-4-5-14-29-27(34)13-12-25(32)24-17-20-8-10-21(11-9-20)36-15-6-7-22(26(33)18-31)23(16-19(2)3)28(35)30-24/h8-11,19,22-24,31H,4-7,12-18H2,1-3H3,(H,29,34)(H,30,35)/t22-,23+,24-/m0/s1.

What are the key properties of N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide?

N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide has a molecular weight of 502.65 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide is sourced from PubChem (CID 158453193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).