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

C27H48N6O6 — CID 19071095

IUPAC4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)C1CC(CCCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H48N6O6/c1-27(2,3)39-26(37)33-12-9-20(17-22(33)24(28)29)7-4-5-11-32-19-21(38-25(32)36)18-31-15-13-30(14-16-31)10-6-8-23(34)35/h20-22H,4-19H2,1-3H3,(H3,28,29)(H,34,35)
InChIKeyXFXJTQIHUUSVJP-UHFFFAOYSA-N
MW552.72 g/mol
LogP2.41
Rot. Bonds12

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

4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071095) has the molecular formula C27H48N6O6 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071095
Molecular FormulaC27H48N6O6
Molecular Weight552.72 g/mol
Exact Mass552.36
IUPAC Name4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)C1CC(CCCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H48N6O6/c1-27(2,3)39-26(37)33-12-9-20(17-22(33)24(28)29)7-4-5-11-32-19-21(38-25(32)36)18-31-15-13-30(14-16-31)10-6-8-23(34)35/h20-22H,4-19H2,1-3H3,(H3,28,29)(H,34,35)
InChIKeyXFXJTQIHUUSVJP-UHFFFAOYSA-N
XLogP2.41
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071095) is 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is [H]/N=C(\N)C1CC(CCCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is XFXJTQIHUUSVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O6/c1-27(2,3)39-26(37)33-12-9-20(17-22(33)24(28)29)7-4-5-11-32-19-21(38-25(32)36)18-31-15-13-30(14-16-31)10-6-8-23(34)35/h20-22H,4-19H2,1-3H3,(H3,28,29)(H,34,35).
What are the key properties of 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 552.72 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[4-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).