(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid

C24H31N3O5 — CID 87234755

IUPAC(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCC(C)C1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CC=C(c3ccccc3)CC1)N(C(=O)O)C2
InChIInChI=1S/C24H31N3O5/c1-15(2)19-13-24(19)12-18(21(28)25-32)20(27(14-24)23(30)31)22(29)26-10-8-17(9-11-26)16-6-4-3-5-7-16/h3-8,15,18-20,32H,9-14H2,1-2H3,(H,25,28)(H,30,31)/t18-,19?,20-,24?/m0/s1
InChIKeyDBWRVLCNCMYPAK-FKOHWTJXSA-N
MW441.53 g/mol
LogP2.84
Rot. Bonds4

About (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid

(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87234755) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87234755
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCC(C)C1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CC=C(c3ccccc3)CC1)N(C(=O)O)C2
InChIInChI=1S/C24H31N3O5/c1-15(2)19-13-24(19)12-18(21(28)25-32)20(27(14-24)23(30)31)22(29)26-10-8-17(9-11-26)16-6-4-3-5-7-16/h3-8,15,18-20,32H,9-14H2,1-2H3,(H,25,28)(H,30,31)/t18-,19?,20-,24?/m0/s1
InChIKeyDBWRVLCNCMYPAK-FKOHWTJXSA-N
XLogP2.84
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.84
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)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87234755) is (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid is CC(C)C1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CC=C(c3ccccc3)CC1)N(C(=O)O)C2.
What is the InChIKey of (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is DBWRVLCNCMYPAK-FKOHWTJXSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)19-13-24(19)12-18(21(28)25-32)20(27(14-24)23(30)31)22(29)26-10-8-17(9-11-26)16-6-4-3-5-7-16/h3-8,15,18-20,32H,9-14H2,1-2H3,(H,25,28)(H,30,31)/t18-,19?,20-,24?/m0/s1.
What are the key properties of (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid?
(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87234755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).