(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C32H48N4O3 — CID 162653885

About (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162653885) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162653885
• Molecular Formula: C32H48N4O3
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.37
• IUPAC Name: (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(C)C)ccc2OC)[nH]1
• InChI: InChI=1S/C32H48N4O3/c1-6-24(37)11-9-8-10-12-27(35-31(38)26-20-32(26)15-17-36(7-2)18-16-32)30-33-21-28(34-30)25-19-23(22(3)4)13-14-29(25)39-5/h13-14,19,21-22,26-27H,6-12,15-18,20H2,1-5H3,(H,33,34)(H,35,38)/t26-,27+/m1/s1
• InChIKey: CTWAHLUSZXHMHD-SXOMAYOGSA-N
• XLogP: 6.42
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162653885) is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(C)C)ccc2OC)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is CTWAHLUSZXHMHD-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H48N4O3/c1-6-24(37)11-9-8-10-12-27(35-31(38)26-20-32(26)15-17-36(7-2)18-16-32)30-33-21-28(34-30)25-19-23(22(3)4)13-14-29(25)39-5/h13-14,19,21-22,26-27H,6-12,15-18,20H2,1-5H3,(H,33,34)(H,35,38)/t26-,27+/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 536.76 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-5-propan-2-ylphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).