(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

C21H28N4O5 — CID 87078370

IUPAC(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCC1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CCN(c3ccccc3)CC1)N(C(=O)O)C2
InChIInChI=1S/C21H28N4O5/c1-14-11-21(14)12-16(18(26)22-30)17(25(13-21)20(28)29)19(27)24-9-7-23(8-10-24)15-5-3-2-4-6-15/h2-6,14,16-17,30H,7-13H2,1H3,(H,22,26)(H,28,29)/t14?,16-,17-,21?/m0/s1
InChIKeyHFJNSBNWLJHETF-ZZUNWWICSA-N
MW416.48 g/mol
LogP1.24
Rot. Bonds3

About (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87078370) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87078370
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCC1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CCN(c3ccccc3)CC1)N(C(=O)O)C2
InChIInChI=1S/C21H28N4O5/c1-14-11-21(14)12-16(18(26)22-30)17(25(13-21)20(28)29)19(27)24-9-7-23(8-10-24)15-5-3-2-4-6-15/h2-6,14,16-17,30H,7-13H2,1H3,(H,22,26)(H,28,29)/t14?,16-,17-,21?/m0/s1
InChIKeyHFJNSBNWLJHETF-ZZUNWWICSA-N
XLogP1.24
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
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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Related Compounds

(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87234325
N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234267
[(3R)-oxolan-3-yl] 7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234317
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 123855703
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
CID 68649380
(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
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
(2S,3S,5S)-3-(hydroxycarbamoyl)-5-[(4-methyl-2-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530114
7-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-5-carboxylic acid
CID 118536371
(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
CID 87530356

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87078370) is (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is CC1CC12C[C@H](C(=O)NO)[C@@H](C(=O)N1CCN(c3ccccc3)CC1)N(C(=O)O)C2.
What is the InChIKey of (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is HFJNSBNWLJHETF-ZZUNWWICSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14-11-21(14)12-16(18(26)22-30)17(25(13-21)20(28)29)19(27)24-9-7-23(8-10-24)15-5-3-2-4-6-15/h2-6,14,16-17,30H,7-13H2,1H3,(H,22,26)(H,28,29)/t14?,16-,17-,21?/m0/s1.
What are the key properties of (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87078370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).