N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide

C19H24N6O4 — CID 88903695

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(-c3cnccn3)cc2)CC1)C(=O)NO
InChIInChI=1S/C19H24N6O4/c1-13(26)17(18(27)23-29)22-19(28)25-10-8-24(9-11-25)15-4-2-14(3-5-15)16-12-20-6-7-21-16/h2-7,12-13,17,26,29H,8-11H2,1H3,(H,22,28)(H,23,27)/t13-,17+/m1/s1
InChIKeyMKGFLXAGCJWYIL-DYVFJYSZSA-N
MW400.44 g/mol
LogP0.23
Rot. Bonds5

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 88903695) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
PubChem CID88903695
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(-c3cnccn3)cc2)CC1)C(=O)NO
InChIInChI=1S/C19H24N6O4/c1-13(26)17(18(27)23-29)22-19(28)25-10-8-24(9-11-25)15-4-2-14(3-5-15)16-12-20-6-7-21-16/h2-7,12-13,17,26,29H,8-11H2,1H3,(H,22,28)(H,23,27)/t13-,17+/m1/s1
InChIKeyMKGFLXAGCJWYIL-DYVFJYSZSA-N
XLogP0.23
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide (CID 88903695) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide is C[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(-c3cnccn3)cc2)CC1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is MKGFLXAGCJWYIL-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-13(26)17(18(27)23-29)22-19(28)25-10-8-24(9-11-25)15-4-2-14(3-5-15)16-12-20-6-7-21-16/h2-7,12-13,17,26,29H,8-11H2,1H3,(H,22,28)(H,23,27)/t13-,17+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 88903695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).