[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C29H31N3O5 — CID 98111985

About [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 98111985) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
• PubChem CID: 98111985
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
• SMILES: Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1
• InChI: InChI=1S/C29H31N3O5/c1-17-12-18(2)14-21(13-17)32-16-29-10-9-22(37-29)23(24(29)27(32)34)28(35)36-25(19-6-5-11-30-15-19)26(33)31-20-7-3-4-8-20/h5-6,9-15,20,22-25H,3-4,7-8,16H2,1-2H3,(H,31,33)/t22-,23+,24-,25+,29+/m1/s1
• InChIKey: OCFGDGFSLXAJPT-JBBRWPJWSA-N
• XLogP: 3.33
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
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)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 98111985) is [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1.

What is the InChIKey of [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is OCFGDGFSLXAJPT-JBBRWPJWSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17-12-18(2)14-21(13-17)32-16-29-10-9-22(37-29)23(24(29)27(32)34)28(35)36-25(19-6-5-11-30-15-19)26(33)31-20-7-3-4-8-20/h5-6,9-15,20,22-25H,3-4,7-8,16H2,1-2H3,(H,31,33)/t22-,23+,24-,25+,29+/m1/s1.

What are the key properties of [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 98111985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).