1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid

C24H27N5O5 — CID 71699199

IUPAC1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIInChI=1S/C24H27N5O5/c25-21(26)15-1-3-16(4-2-15)22(30)27-13-20-14-29(24(33)34-20)19-7-5-18(6-8-19)28-11-9-17(10-12-28)23(31)32/h1-8,17,20H,9-14H2,(H3,25,26)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyHFBIXRUIEITRJG-FQEVSTJZSA-N
MW465.51 g/mol
LogP2.03
Rot. Bonds7

About 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid

1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 71699199) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID71699199
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIInChI=1S/C24H27N5O5/c25-21(26)15-1-3-16(4-2-15)22(30)27-13-20-14-29(24(33)34-20)19-7-5-18(6-8-19)28-11-9-17(10-12-28)23(31)32/h1-8,17,20H,9-14H2,(H3,25,26)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyHFBIXRUIEITRJG-FQEVSTJZSA-N
XLogP2.03
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-fluoro-N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 16920743
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54229728
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16920617
4-fluoro-N-[[2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]benzamide
CID 21027199
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid (CID 71699199) is 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid is [H]/N=C(\N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1.
What is the InChIKey of 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is HFBIXRUIEITRJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O5/c25-21(26)15-1-3-16(4-2-15)22(30)27-13-20-14-29(24(33)34-20)19-7-5-18(6-8-19)28-11-9-17(10-12-28)23(31)32/h1-8,17,20H,9-14H2,(H3,25,26)(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71699199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).