N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

C23H27N5O3 — CID 51003435

IUPACN-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C23H27N5O3/c1-17(24)21(22(29)26-31)25-23(30)28-15-13-27(14-16-28)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21,31H,13-16,24H2,1H3,(H,25,30)(H,26,29)/t17-,21-/m1/s1
InChIKeyVMHKUNCVQNGEJS-DYESRHJHSA-N
MW421.50 g/mol
LogP1.14
Rot. Bonds4

About N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 51003435) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID51003435
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C23H27N5O3/c1-17(24)21(22(29)26-31)25-23(30)28-15-13-27(14-16-28)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21,31H,13-16,24H2,1H3,(H,25,30)(H,26,29)/t17-,21-/m1/s1
InChIKeyVMHKUNCVQNGEJS-DYESRHJHSA-N
XLogP1.14
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (CID 51003435) is N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is C[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO.
What is the InChIKey of N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is VMHKUNCVQNGEJS-DYESRHJHSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17(24)21(22(29)26-31)25-23(30)28-15-13-27(14-16-28)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21,31H,13-16,24H2,1H3,(H,25,30)(H,26,29)/t17-,21-/m1/s1.
What are the key properties of N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 51003435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).