methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

C21H39N7O4 — CID 19071092

IUPACmethyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N7O4/c1-31-19(29)4-2-5-24-8-10-26(11-9-24)16-18-17-28(21(30)32-18)7-3-6-25-12-14-27(15-13-25)20(22)23/h18H,2-17H2,1H3,(H3,22,23)
InChIKeyGWFVJMYAALDEBQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP-0.72
Rot. Bonds10

About methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071092) has the molecular formula C21H39N7O4 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071092
Molecular FormulaC21H39N7O4
Molecular Weight453.59 g/mol
Exact Mass453.31
IUPAC Namemethyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N7O4/c1-31-19(29)4-2-5-24-8-10-26(11-9-24)16-18-17-28(21(30)32-18)7-3-6-25-12-14-27(15-13-25)20(22)23/h18H,2-17H2,1H3,(H3,22,23)
InChIKeyGWFVJMYAALDEBQ-UHFFFAOYSA-N
XLogP-0.72
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
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

Methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071009
Methyl 4-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071017
3-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071025
Methyl 4-[4-[[2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071034
Methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071053
4-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071058
4-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071066
Methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071079
Methyl 4-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071086
4-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071088
4-[4-[[3-(1-Carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071094
4-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071092) is methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is [H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is GWFVJMYAALDEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O4/c1-31-19(29)4-2-5-24-8-10-26(11-9-24)16-18-17-28(21(30)32-18)7-3-6-25-12-14-27(15-13-25)20(22)23/h18H,2-17H2,1H3,(H3,22,23).
What are the key properties of methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 453.59 g/mol, XLogP of -0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).