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

C26H33N3O5 — CID 87234518

IUPAC(6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1CC2(CC2C2CCCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C26H33N3O5/c30-23(27-34)20-13-26(14-21(26)18-9-5-2-6-10-18)16-29(25(32)33)22(20)24(31)28-12-11-19(15-28)17-7-3-1-4-8-17/h1,3-4,7-8,11,18,20-22,34H,2,5-6,9-10,12-16H2,(H,27,30)(H,32,33)/t20-,21?,22-,26?/m0/s1
InChIKeyPVXAYLGSHYDLHS-KBBJCZRKSA-N
MW467.57 g/mol
LogP3.37
Rot. Bonds4

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

(6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87234518) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87234518
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1CC2(CC2C2CCCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C26H33N3O5/c30-23(27-34)20-13-26(14-21(26)18-9-5-2-6-10-18)16-29(25(32)33)22(20)24(31)28-12-11-19(15-28)17-7-3-1-4-8-17/h1,3-4,7-8,11,18,20-22,34H,2,5-6,9-10,12-16H2,(H,27,30)(H,32,33)/t20-,21?,22-,26?/m0/s1
InChIKeyPVXAYLGSHYDLHS-KBBJCZRKSA-N
XLogP3.37
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87234518) is (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is O=C(NO)[C@H]1CC2(CC2C2CCCCC2)CN(C(=O)O)[C@@H]1C(=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is PVXAYLGSHYDLHS-KBBJCZRKSA-N. The full InChI is InChI=1S/C26H33N3O5/c30-23(27-34)20-13-26(14-21(26)18-9-5-2-6-10-18)16-29(25(32)33)22(20)24(31)28-12-11-19(15-28)17-7-3-1-4-8-17/h1,3-4,7-8,11,18,20-22,34H,2,5-6,9-10,12-16H2,(H,27,30)(H,32,33)/t20-,21?,22-,26?/m0/s1.
What are the key properties of (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
(6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-2-cyclohexyl-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87234518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).