benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C25H31N5O5 — CID 70344207

IUPACbenzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\N)c1cc(O)ccc1N1C[C@@H](CN2CCN(CCC(=O)OCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C25H31N5O5/c26-24(27)21-14-19(31)6-7-22(21)30-16-20(35-25(30)33)15-29-12-10-28(11-13-29)9-8-23(32)34-17-18-4-2-1-3-5-18/h1-7,14,20,31H,8-13,15-17H2,(H3,26,27)/t20-/m1/s1
InChIKeyLGJMEZYJEOCRIW-HXUWFJFHSA-N
MW481.55 g/mol
LogP1.75
Rot. Bonds9

About benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 70344207) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID70344207
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Namebenzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\N)c1cc(O)ccc1N1C[C@@H](CN2CCN(CCC(=O)OCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C25H31N5O5/c26-24(27)21-14-19(31)6-7-22(21)30-16-20(35-25(30)33)15-29-12-10-28(11-13-29)9-8-23(32)34-17-18-4-2-1-3-5-18/h1-7,14,20,31H,8-13,15-17H2,(H3,26,27)/t20-/m1/s1
InChIKeyLGJMEZYJEOCRIW-HXUWFJFHSA-N
XLogP1.75
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 70050280
ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435207
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
ethyl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435029
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173250491
ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218375
methyl 3-[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071171

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 70344207) is benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\N)c1cc(O)ccc1N1C[C@@H](CN2CCN(CCC(=O)OCc3ccccc3)CC2)OC1=O.
What is the InChIKey of benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is LGJMEZYJEOCRIW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N5O5/c26-24(27)21-14-19(31)6-7-22(21)30-16-20(35-25(30)33)15-29-12-10-28(11-13-29)9-8-23(32)34-17-18-4-2-1-3-5-18/h1-7,14,20,31H,8-13,15-17H2,(H3,26,27)/t20-/m1/s1.
What are the key properties of benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 481.55 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[[(5R)-3-(2-carbamimidoyl-4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 70344207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).