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

C23H40N6O6 — CID 173250672

IUPAC4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C23H40N6O6/c1-23(2,3)35-21(32)25-20(24)28-9-6-17(7-10-28)29-16-18(34-22(29)33)15-27-13-11-26(12-14-27)8-4-5-19(30)31/h17-18H,4-16H2,1-3H3,(H,30,31)(H2,24,25,32)
InChIKeyWSVSFQIMOXNQRM-UHFFFAOYSA-N
MW496.61 g/mol
LogP1.21
Rot. Bonds7

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

4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 173250672) has the molecular formula C23H40N6O6 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID173250672
Molecular FormulaC23H40N6O6
Molecular Weight496.61 g/mol
Exact Mass496.30
IUPAC Name4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C23H40N6O6/c1-23(2,3)35-21(32)25-20(24)28-9-6-17(7-10-28)29-16-18(34-22(29)33)15-27-13-11-26(12-14-27)8-4-5-19(30)31/h17-18H,4-16H2,1-3H3,(H,30,31)(H2,24,25,32)
InChIKeyWSVSFQIMOXNQRM-UHFFFAOYSA-N
XLogP1.21
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.21
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 173250672) is 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is WSVSFQIMOXNQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O6/c1-23(2,3)35-21(32)25-20(24)28-9-6-17(7-10-28)29-16-18(34-22(29)33)15-27-13-11-26(12-14-27)8-4-5-19(30)31/h17-18H,4-16H2,1-3H3,(H,30,31)(H2,24,25,32).
What are the key properties of 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 173250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).