(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

C21H31N4O5+ — CID 157415808

IUPAC(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(C)c[n+]1O
InChIInChI=1S/C21H30N4O5/c1-3-4-5-16(12-23(29)14-26)20(28)24-13-21(8-9-21)10-17(24)19(27)22-18-7-6-15(2)11-25(18)30/h6-7,11,14,16-17,29-30H,3-5,8-10,12-13H2,1-2H3/p+1/t16-,17+/m1/s1
InChIKeyVPHNEGGGHGVLCL-SJORKVTESA-O
MW419.50 g/mol
LogP1.49
Rot. Bonds9

About (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 157415808) has the molecular formula C21H31N4O5+ and a molecular weight of 419.50 g/mol. Its IUPAC name is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID157415808
Molecular FormulaC21H31N4O5+
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(C)c[n+]1O
InChIInChI=1S/C21H30N4O5/c1-3-4-5-16(12-23(29)14-26)20(28)24-13-21(8-9-21)10-17(24)19(27)22-18-7-6-15(2)11-25(18)30/h6-7,11,14,16-17,29-30H,3-5,8-10,12-13H2,1-2H3/p+1/t16-,17+/m1/s1
InChIKeyVPHNEGGGHGVLCL-SJORKVTESA-O
XLogP1.49
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 157415808) is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(C)c[n+]1O.
What is the InChIKey of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is VPHNEGGGHGVLCL-SJORKVTESA-O. The full InChI is InChI=1S/C21H30N4O5/c1-3-4-5-16(12-23(29)14-26)20(28)24-13-21(8-9-21)10-17(24)19(27)22-18-7-6-15(2)11-25(18)30/h6-7,11,14,16-17,29-30H,3-5,8-10,12-13H2,1-2H3/p+1/t16-,17+/m1/s1.
What are the key properties of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(1-hydroxy-5-methylpyridin-1-ium-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 157415808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).