5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide

C16H21N5O4 — CID 71190452

IUPAC5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]cc(Nc2c(N(N)[C@@H](C)C(C)C)c(=O)c2=O)c1=O
InChIInChI=1S/C16H21N5O4/c1-7(2)8(3)21(17)12-11(14(23)15(12)24)20-10-6-19-5-9(13(10)22)16(25)18-4/h5-8,20H,17H2,1-4H3,(H,18,25)(H,19,22)/t8-/m0/s1
InChIKeyJMOXZTQTFARYAR-QMMMGPOBSA-N
MW347.38 g/mol
LogP-0.20
Rot. Bonds6

About 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide

5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 71190452) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID71190452
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]cc(Nc2c(N(N)[C@@H](C)C(C)C)c(=O)c2=O)c1=O
InChIInChI=1S/C16H21N5O4/c1-7(2)8(3)21(17)12-11(14(23)15(12)24)20-10-6-19-5-9(13(10)22)16(25)18-4/h5-8,20H,17H2,1-4H3,(H,18,25)(H,19,22)/t8-/m0/s1
InChIKeyJMOXZTQTFARYAR-QMMMGPOBSA-N
XLogP-0.20
TPSA137.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide (CID 71190452) is 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide is CNC(=O)c1c[nH]cc(Nc2c(N(N)[C@@H](C)C(C)C)c(=O)c2=O)c1=O.
What is the InChIKey of 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is JMOXZTQTFARYAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-7(2)8(3)21(17)12-11(14(23)15(12)24)20-10-6-19-5-9(13(10)22)16(25)18-4/h5-8,20H,17H2,1-4H3,(H,18,25)(H,19,22)/t8-/m0/s1.
What are the key properties of 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide?
5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 347.38 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[amino-[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N-methyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71190452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).