2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid

C19H25N5O6 — CID 19956112

IUPAC2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(CC(=O)O)C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C19H25N5O6/c20-17(21)12-1-3-13(4-2-12)24-11-14(30-19(24)29)10-22-5-7-23(8-6-22)15(18(27)28)9-16(25)26/h1-4,14-15H,5-11H2,(H3,20,21)(H,25,26)(H,27,28)
InChIKeyBPOXSTAXBWQVFN-UHFFFAOYSA-N
MW419.44 g/mol
LogP-0.16
Rot. Bonds8

About 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid

2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid (PubChem CID 19956112) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
PubChem CID19956112
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(CC(=O)O)C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C19H25N5O6/c20-17(21)12-1-3-13(4-2-12)24-11-14(30-19(24)29)10-22-5-7-23(8-6-22)15(18(27)28)9-16(25)26/h1-4,14-15H,5-11H2,(H3,20,21)(H,25,26)(H,27,28)
InChIKeyBPOXSTAXBWQVFN-UHFFFAOYSA-N
XLogP-0.16
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
CID 158034864
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54184282
4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54533195
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54229728
acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 162332245
diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
CID 151004291
4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 139910168
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid?
The IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid (CID 19956112) is 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid.
What is the SMILES notation for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid?
The canonical SMILES for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(CC(=O)O)C(=O)O)CC3)OC2=O)cc1.
What is the InChIKey of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid?
The InChIKey is BPOXSTAXBWQVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6/c20-17(21)12-1-3-13(4-2-12)24-11-14(30-19(24)29)10-22-5-7-23(8-6-22)15(18(27)28)9-16(25)26/h1-4,14-15H,5-11H2,(H3,20,21)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid?
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid has a molecular weight of 419.44 g/mol, XLogP of -0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid is sourced from PubChem (CID 19956112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).