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

C21H38N6O4 — CID 19071114

IUPACmethyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N6O4/c1-30-19(28)3-2-7-24-11-13-25(14-12-24)15-18-16-27(21(29)31-18)10-6-17-4-8-26(9-5-17)20(22)23/h17-18H,2-16H2,1H3,(H3,22,23)
InChIKeyZGOZURSFXDZEQW-UHFFFAOYSA-N
MW438.57 g/mol
LogP0.37
Rot. Bonds9

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

methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071114) has the molecular formula C21H38N6O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071114
Molecular FormulaC21H38N6O4
Molecular Weight438.57 g/mol
Exact Mass438.30
IUPAC Namemethyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N6O4/c1-30-19(28)3-2-7-24-11-13-25(14-12-24)15-18-16-27(21(29)31-18)10-6-17-4-8-26(9-5-17)20(22)23/h17-18H,2-16H2,1H3,(H3,22,23)
InChIKeyZGOZURSFXDZEQW-UHFFFAOYSA-N
XLogP0.37
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
3-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071050
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-(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
Methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071092
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-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071114) is methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is [H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is ZGOZURSFXDZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O4/c1-30-19(28)3-2-7-24-11-13-25(14-12-24)15-18-16-27(21(29)31-18)10-6-17-4-8-26(9-5-17)20(22)23/h17-18H,2-16H2,1H3,(H3,22,23).
What are the key properties of methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 438.57 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).