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

C24H43N7O6 — CID 19071081

IUPAC2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H43N7O6/c1-24(2,3)37-23(35)31-13-12-27(16-19(31)21(25)26)6-4-5-7-30-15-18(36-22(30)34)14-28-8-10-29(11-9-28)17-20(32)33/h18-19H,4-17H2,1-3H3,(H3,25,26)(H,32,33)
InChIKeyGXTFGKYUEBVODD-UHFFFAOYSA-N
MW525.65 g/mol
LogP0.15
Rot. Bonds10

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

2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 19071081) has the molecular formula C24H43N7O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID19071081
Molecular FormulaC24H43N7O6
Molecular Weight525.65 g/mol
Exact Mass525.33
IUPAC Name2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H43N7O6/c1-24(2,3)37-23(35)31-13-12-27(16-19(31)21(25)26)6-4-5-7-30-15-18(36-22(30)34)14-28-8-10-29(11-9-28)17-20(32)33/h18-19H,4-17H2,1-3H3,(H3,25,26)(H,32,33)
InChIKeyGXTFGKYUEBVODD-UHFFFAOYSA-N
XLogP0.15
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 19071081) is 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is GXTFGKYUEBVODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7O6/c1-24(2,3)37-23(35)31-13-12-27(16-19(31)21(25)26)6-4-5-7-30-15-18(36-22(30)34)14-28-8-10-29(11-9-28)17-20(32)33/h18-19H,4-17H2,1-3H3,(H3,25,26)(H,32,33).
What are the key properties of 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 525.65 g/mol, XLogP of 0.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 19071081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).