4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide

C24H29N5O4 — CID 130347585

IUPAC4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESCC(C)(O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C24H29N5O4/c1-24(2,32)21(22(30)27-33)26-23(31)29-15-13-28(14-16-29)20-11-7-18(8-12-20)4-3-17-5-9-19(25)10-6-17/h5-12,21,32-33H,13-16,25H2,1-2H3,(H,26,31)(H,27,30)/t21-/m1/s1
InChIKeyZMZCFDUWOGJPAY-OAQYLSRUSA-N
MW451.53 g/mol
LogP1.15
Rot. Bonds4

About 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide

4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 130347585) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
PubChem CID130347585
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESCC(C)(O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C24H29N5O4/c1-24(2,32)21(22(30)27-33)26-23(31)29-15-13-28(14-16-29)20-11-7-18(8-12-20)4-3-17-5-9-19(25)10-6-17/h5-12,21,32-33H,13-16,25H2,1-2H3,(H,26,31)(H,27,30)/t21-/m1/s1
InChIKeyZMZCFDUWOGJPAY-OAQYLSRUSA-N
XLogP1.15
TPSA131.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 130347585) is 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide is CC(C)(O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO.
What is the InChIKey of 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide?
The InChIKey is ZMZCFDUWOGJPAY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-24(2,32)21(22(30)27-33)26-23(31)29-15-13-28(14-16-29)20-11-7-18(8-12-20)4-3-17-5-9-19(25)10-6-17/h5-12,21,32-33H,13-16,25H2,1-2H3,(H,26,31)(H,27,30)/t21-/m1/s1.
What are the key properties of 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide?
4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 1.15, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 130347585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).