(2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide

C₂₉H₃₇FN₆O₄ — CID 155924162

About (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 155924162) has the molecular formula C₂₉H₃₇FN₆O₄ and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 155924162
• Molecular Formula: C₂₉H₃₇FN₆O₄
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.29
• IUPAC Name: (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC)ncc2F)[nH]1
• InChI: InChI=1S/C29H37FN6O4/c1-3-36-12-9-29(10-13-36)16-20(29)27(38)35-22(7-5-4-6-8-24(37)28-31-11-14-40-28)26-33-18-23(34-26)19-15-25(39-2)32-17-21(19)30/h11,14-15,17-18,20,22H,3-10,12-13,16H2,1-2H3,(H,33,34)(H,35,38)/t20-,22+/m1/s1
• InChIKey: IMRRVABDEDKYSP-IRLDBZIGSA-N
• XLogP: 4.72
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 155924162) is (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide is CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC)ncc2F)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is IMRRVABDEDKYSP-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-3-36-12-9-29(10-13-36)16-20(29)27(38)35-22(7-5-4-6-8-24(37)28-31-11-14-40-28)26-33-18-23(34-26)19-15-25(39-2)32-17-21(19)30/h11,14-15,17-18,20,22H,3-10,12-13,16H2,1-2H3,(H,33,34)(H,35,38)/t20-,22+/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[(1S)-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 155924162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924162 — identifiers, structure, computed properties (public domain)

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