2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid

C20H26N4O5 — CID 151362663

IUPAC2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(C(=O)N3CCC(C(CC)C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C20H26N4O5/c1-2-15(19(26)27)12-7-9-23(10-8-12)18(25)16-11-24(20(28)29-16)14-5-3-13(4-6-14)17(21)22/h3-6,12,15-16H,2,7-11H2,1H3,(H3,21,22)(H,26,27)
InChIKeyOOUCFDZEFCSLOX-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid

2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid (PubChem CID 151362663) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
PubChem CID151362663
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(C(=O)N3CCC(C(CC)C(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C20H26N4O5/c1-2-15(19(26)27)12-7-9-23(10-8-12)18(25)16-11-24(20(28)29-16)14-5-3-13(4-6-14)17(21)22/h3-6,12,15-16H,2,7-11H2,1H3,(H3,21,22)(H,26,27)
InChIKeyOOUCFDZEFCSLOX-UHFFFAOYSA-N
XLogP1.65
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(piperidine-1-carbonyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 140969498
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
CID 154154129
benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
CID 173328646
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 71699199
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
CID 19356312
1-[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylic acid
CID 57018188
3-[4-[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]propanoic acid
CID 15340946

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid (CID 151362663) is 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid is [H]/N=C(\N)c1ccc(N2CC(C(=O)N3CCC(C(CC)C(=O)O)CC3)OC2=O)cc1.
What is the InChIKey of 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid?
The InChIKey is OOUCFDZEFCSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-2-15(19(26)27)12-7-9-23(10-8-12)18(25)16-11-24(20(28)29-16)14-5-3-13(4-6-14)17(21)22/h3-6,12,15-16H,2,7-11H2,1H3,(H3,21,22)(H,26,27).
What are the key properties of 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid?
2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 151362663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).