3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

C23H41N7O6 — CID 173250615

IUPAC3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C23H41N7O6/c1-23(2,3)36-21(33)25-20(24)29-13-10-27(11-14-29)12-15-30-17-18(35-22(30)34)16-28-8-6-26(7-9-28)5-4-19(31)32/h18H,4-17H2,1-3H3,(H,31,32)(H2,24,25,33)
InChIKeyHDFPHJBXYQQXNU-UHFFFAOYSA-N
MW511.62 g/mol
LogP-0.02
Rot. Bonds8

About 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 173250615) has the molecular formula C23H41N7O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID173250615
Molecular FormulaC23H41N7O6
Molecular Weight511.62 g/mol
Exact Mass511.31
IUPAC Name3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C23H41N7O6/c1-23(2,3)36-21(33)25-20(24)29-13-10-27(11-14-29)12-15-30-17-18(35-22(30)34)16-28-8-6-26(7-9-28)5-4-19(31)32/h18H,4-17H2,1-3H3,(H,31,32)(H2,24,25,33)
InChIKeyHDFPHJBXYQQXNU-UHFFFAOYSA-N
XLogP-0.02
TPSA141.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 173250615) is 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is HDFPHJBXYQQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O6/c1-23(2,3)36-21(33)25-20(24)29-13-10-27(11-14-29)12-15-30-17-18(35-22(30)34)16-28-8-6-26(7-9-28)5-4-19(31)32/h18H,4-17H2,1-3H3,(H,31,32)(H2,24,25,33).
What are the key properties of 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 173250615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).