(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

C22H34N4O5 — CID 127050722

IUPAC(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C22H34N4O5/c1-5-6-7-15(12-25(30)14-27)20(29)26-13-22(8-9-22)11-16(26)19(28)23-18-10-17(31-24-18)21(2,3)4/h10,14-16,30H,5-9,11-13H2,1-4H3,(H,23,24,28)/t15-,16+/m1/s1
InChIKeyOBKBQTFUZBLNTH-CVEARBPZSA-N
MW434.54 g/mol
LogP2.95
Rot. Bonds9

About (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 127050722) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID127050722
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C22H34N4O5/c1-5-6-7-15(12-25(30)14-27)20(29)26-13-22(8-9-22)11-16(26)19(28)23-18-10-17(31-24-18)21(2,3)4/h10,14-16,30H,5-9,11-13H2,1-4H3,(H,23,24,28)/t15-,16+/m1/s1
InChIKeyOBKBQTFUZBLNTH-CVEARBPZSA-N
XLogP2.95
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 127050722) is (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is OBKBQTFUZBLNTH-CVEARBPZSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-5-6-7-15(12-25(30)14-27)20(29)26-13-22(8-9-22)11-16(26)19(28)23-18-10-17(31-24-18)21(2,3)4/h10,14-16,30H,5-9,11-13H2,1-4H3,(H,23,24,28)/t15-,16+/m1/s1.
What are the key properties of (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 127050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).