(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide

C22H39N3O5 — CID 59921618

IUPAC(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C
InChIInChI=1S/C22H39N3O5/c1-6-7-8-9-18(14-25(30)15-26)20(28)23-19(22(3,4)5)21(29)24-12-10-17(11-13-24)16(2)27/h15,17-19,30H,6-14H2,1-5H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyQBZDIVGOSAPFAN-RTBURBONSA-N
MW425.57 g/mol
LogP2.39
Rot. Bonds11

About (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide

(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide (PubChem CID 59921618) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
PubChem CID59921618
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Name(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C
InChIInChI=1S/C22H39N3O5/c1-6-7-8-9-18(14-25(30)15-26)20(28)23-19(22(3,4)5)21(29)24-12-10-17(11-13-24)16(2)27/h15,17-19,30H,6-14H2,1-5H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyQBZDIVGOSAPFAN-RTBURBONSA-N
XLogP2.39
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The IUPAC name of (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide (CID 59921618) is (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide is CCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(C(C)=O)CC1)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
The InChIKey is QBZDIVGOSAPFAN-RTBURBONSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-6-7-8-9-18(14-25(30)15-26)20(28)23-19(22(3,4)5)21(29)24-12-10-17(11-13-24)16(2)27/h15,17-19,30H,6-14H2,1-5H3,(H,23,28)/t18-,19-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide?
(2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide has a molecular weight of 425.57 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(4-acetylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide is sourced from PubChem (CID 59921618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).