4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide

C22H27N5O4 — CID 154650642

IUPAC4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CC=O)c3)c(=O)c2)CC1
InChIInChI=1S/C22H27N5O4/c1-22(2,23)20(30)25-9-11-26(12-10-25)21(31)24-17-6-8-27(19(29)15-17)18-5-3-4-16(14-18)7-13-28/h3-6,8,13-15H,7,9-12,23H2,1-2H3,(H,24,31)
InChIKeyYEAUPSQEIKCQNQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.99
Rot. Bonds5

About 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide

4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide (PubChem CID 154650642) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide
PubChem CID154650642
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CC=O)c3)c(=O)c2)CC1
InChIInChI=1S/C22H27N5O4/c1-22(2,23)20(30)25-9-11-26(12-10-25)21(31)24-17-6-8-27(19(29)15-17)18-5-3-4-16(14-18)7-13-28/h3-6,8,13-15H,7,9-12,23H2,1-2H3,(H,24,31)
InChIKeyYEAUPSQEIKCQNQ-UHFFFAOYSA-N
XLogP0.99
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652285
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
N-[1-[3-[2-[4-(1-aminoethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]formamide;2-amino-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 154651877
N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide
CID 154650875
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032
N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008354
N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650752
[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154997995
N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008591
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006500
N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650335

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide (CID 154650642) is 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CC=O)c3)c(=O)c2)CC1.
What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide?
The InChIKey is YEAUPSQEIKCQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,23)20(30)25-9-11-26(12-10-25)21(31)24-17-6-8-27(19(29)15-17)18-5-3-4-16(14-18)7-13-28/h3-6,8,13-15H,7,9-12,23H2,1-2H3,(H,24,31).
What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide?
4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[3-(2-oxoethyl)phenyl]-4-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 154650642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).