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

C19H35N7O4 — CID 19071025

IUPAC3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C19H35N7O4/c20-18(21)25-12-10-22(11-13-25)3-1-4-26-15-16(30-19(26)29)14-24-8-6-23(7-9-24)5-2-17(27)28/h16H,1-15H2,(H3,20,21)(H,27,28)
InChIKeyWRKZWGUKOAAJSD-UHFFFAOYSA-N
MW425.53 g/mol
LogP-1.20
Rot. Bonds9

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

3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071025) has the molecular formula C19H35N7O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071025
Molecular FormulaC19H35N7O4
Molecular Weight425.53 g/mol
Exact Mass425.28
IUPAC Name3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C19H35N7O4/c20-18(21)25-12-10-22(11-13-25)3-1-4-26-15-16(30-19(26)29)14-24-8-6-23(7-9-24)5-2-17(27)28/h16H,1-15H2,(H3,20,21)(H,27,28)
InChIKeyWRKZWGUKOAAJSD-UHFFFAOYSA-N
XLogP-1.20
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-1.20
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-Ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071046
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
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-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071086
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
3-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071108
2-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071025) is 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is WRKZWGUKOAAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O4/c20-18(21)25-12-10-22(11-13-25)3-1-4-26-15-16(30-19(26)29)14-24-8-6-23(7-9-24)5-2-17(27)28/h16H,1-15H2,(H3,20,21)(H,27,28).
What are the key properties of 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of -1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).