2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

C17H31N7O4 — CID 19071137

IUPAC2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C17H31N7O4/c18-16(19)23-8-5-20(6-9-23)7-10-24-12-14(28-17(24)27)11-21-1-3-22(4-2-21)13-15(25)26/h14H,1-13H2,(H3,18,19)(H,25,26)
InChIKeyDJMBSJHHUQDDIF-UHFFFAOYSA-N
MW397.48 g/mol
LogP-1.98
Rot. Bonds7

About 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 19071137) has the molecular formula C17H31N7O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID19071137
Molecular FormulaC17H31N7O4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC Name2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C17H31N7O4/c18-16(19)23-8-5-20(6-9-23)7-10-24-12-14(28-17(24)27)11-21-1-3-22(4-2-21)13-15(25)26/h14H,1-13H2,(H3,18,19)(H,25,26)
InChIKeyDJMBSJHHUQDDIF-UHFFFAOYSA-N
XLogP-1.98
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
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

Methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071009
3-[4-[[3-(1-Carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071011
3-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071025
2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
Methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071053
Methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071056
4-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071066
4-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071102
2-[4-[[3-[4-(1-Carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071105
2-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071118
3-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071132
Methyl 3-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071135

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 19071137) is 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is DJMBSJHHUQDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O4/c18-16(19)23-8-5-20(6-9-23)7-10-24-12-14(28-17(24)27)11-21-1-3-22(4-2-21)13-15(25)26/h14H,1-13H2,(H3,18,19)(H,25,26).
What are the key properties of 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 397.48 g/mol, XLogP of -1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 19071137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).