(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

C32H45N5O4 — CID 162659197

About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162659197) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162659197
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C(=O)NC3CCOC3)cc2)[nH]1
• InChI: InChI=1S/C32H45N5O4/c1-3-25(38)7-5-4-6-8-27(36-31(40)26-19-32(26)14-16-37(2)17-15-32)29-33-20-28(35-29)22-9-11-23(12-10-22)30(39)34-24-13-18-41-21-24/h9-12,20,24,26-27H,3-8,13-19,21H2,1-2H3,(H,33,35)(H,34,39)(H,36,40)/t24?,26-,27+/m1/s1
• InChIKey: DKBYJIJPHYGZSK-HKAKYLBBSA-N
• XLogP: 4.41
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.41
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 (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162659197) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C(=O)NC3CCOC3)cc2)[nH]1.

What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is DKBYJIJPHYGZSK-HKAKYLBBSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-3-25(38)7-5-4-6-8-27(36-31(40)26-19-32(26)14-16-37(2)17-15-32)29-33-20-28(35-29)22-9-11-23(12-10-22)30(39)34-24-13-18-41-21-24/h9-12,20,24,26-27H,3-8,13-19,21H2,1-2H3,(H,33,35)(H,34,39)(H,36,40)/t24?,26-,27+/m1/s1.

What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162659197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).