(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

C24H30N6O4 — CID 127049615

IUPAC(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-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)Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H30N6O4/c1-2-3-5-18(14-29(34)16-31)22(33)30-15-24(8-9-24)12-20(30)21(32)28-23-26-11-7-19(27-23)17-6-4-10-25-13-17/h4,6-7,10-11,13,16,18,20,34H,2-3,5,8-9,12,14-15H2,1H3,(H,26,27,28,32)/t18-,20+/m1/s1
InChIKeyKTASDAMPAQZEID-QUCCMNQESA-N
MW466.54 g/mol
LogP2.51
Rot. Bonds10

About (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 127049615) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID127049615
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-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)Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H30N6O4/c1-2-3-5-18(14-29(34)16-31)22(33)30-15-24(8-9-24)12-20(30)21(32)28-23-26-11-7-19(27-23)17-6-4-10-25-13-17/h4,6-7,10-11,13,16,18,20,34H,2-3,5,8-9,12,14-15H2,1H3,(H,26,27,28,32)/t18-,20+/m1/s1
InChIKeyKTASDAMPAQZEID-QUCCMNQESA-N
XLogP2.51
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 127049615) is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-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-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-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)Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is KTASDAMPAQZEID-QUCCMNQESA-N. The full InChI is InChI=1S/C24H30N6O4/c1-2-3-5-18(14-29(34)16-31)22(33)30-15-24(8-9-24)12-20(30)21(32)28-23-26-11-7-19(27-23)17-6-4-10-25-13-17/h4,6-7,10-11,13,16,18,20,34H,2-3,5,8-9,12,14-15H2,1H3,(H,26,27,28,32)/t18-,20+/m1/s1.
What are the key properties of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 127049615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).