(1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H31N3O5 — CID 1469890

About (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 1469890) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 1469890
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C29H31N3O5/c1-17(33)18-10-9-13-20(16-18)32-23(25(35)31-27(2,3)4)29-15-14-28(5,37-29)21(22(29)26(32)36)24(34)30-19-11-7-6-8-12-19/h6-16,21-23H,1-5H3,(H,30,34)(H,31,35)/t21-,22-,23+,28+,29-/m0/s1
• InChIKey: FTBHQZYJJZPFRR-HPDOELOVSA-N
• XLogP: 3.49
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.49
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 (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 1469890) is (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1.

What is the InChIKey of (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is FTBHQZYJJZPFRR-HPDOELOVSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17(33)18-10-9-13-20(16-18)32-23(25(35)31-27(2,3)4)29-15-14-28(5,37-29)21(22(29)26(32)36)24(34)30-19-11-7-6-8-12-19/h6-16,21-23H,1-5H3,(H,30,34)(H,31,35)/t21-,22-,23+,28+,29-/m0/s1.

What are the key properties of (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 501.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 1469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).