cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

C26H33N3O5 — CID 87234517

IUPACcyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESO=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCCCC2)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C26H33N3O5/c30-23(27-33)21-15-26(12-13-26)17-29(25(32)34-20-9-5-2-6-10-20)22(21)24(31)28-14-11-19(16-28)18-7-3-1-4-8-18/h1,3-4,7-8,11,20-22,33H,2,5-6,9-10,12-17H2,(H,27,30)/t21-,22-/m0/s1
InChIKeyINSQCIDUYXPXLS-VXKWHMMOSA-N
MW467.57 g/mol
LogP3.36
Rot. Bonds4

About cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 87234517) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
PubChem CID87234517
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Namecyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESO=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCCCC2)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C26H33N3O5/c30-23(27-33)21-15-26(12-13-26)17-29(25(32)34-20-9-5-2-6-10-20)22(21)24(31)28-14-11-19(16-28)18-7-3-1-4-8-18/h1,3-4,7-8,11,20-22,33H,2,5-6,9-10,12-17H2,(H,27,30)/t21-,22-/m0/s1
InChIKeyINSQCIDUYXPXLS-VXKWHMMOSA-N
XLogP3.36
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (CID 87234517) is cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCCCC2)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is INSQCIDUYXPXLS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33N3O5/c30-23(27-33)21-15-26(12-13-26)17-29(25(32)34-20-9-5-2-6-10-20)22(21)24(31)28-14-11-19(16-28)18-7-3-1-4-8-18/h1,3-4,7-8,11,20-22,33H,2,5-6,9-10,12-17H2,(H,27,30)/t21-,22-/m0/s1.
What are the key properties of cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 87234517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).