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

C25H45N7O6 — CID 19071134

IUPAC4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45N7O6/c1-25(2,3)38-24(36)32-15-14-29(18-20(32)22(26)27)8-5-9-31-17-19(37-23(31)35)16-30-12-10-28(11-13-30)7-4-6-21(33)34/h19-20H,4-18H2,1-3H3,(H3,26,27)(H,33,34)
InChIKeyWNEKWHOAUOEWIR-UHFFFAOYSA-N
MW539.68 g/mol
LogP0.54
Rot. Bonds11

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

4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071134) has the molecular formula C25H45N7O6 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071134
Molecular FormulaC25H45N7O6
Molecular Weight539.68 g/mol
Exact Mass539.34
IUPAC Name4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45N7O6/c1-25(2,3)38-24(36)32-15-14-29(18-20(32)22(26)27)8-5-9-31-17-19(37-23(31)35)16-30-12-10-28(11-13-30)7-4-6-21(33)34/h19-20H,4-18H2,1-3H3,(H3,26,27)(H,33,34)
InChIKeyWNEKWHOAUOEWIR-UHFFFAOYSA-N
XLogP0.54
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 50.54
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 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071134) is 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is [H]/N=C(\N)C1CN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is WNEKWHOAUOEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N7O6/c1-25(2,3)38-24(36)32-15-14-29(18-20(32)22(26)27)8-5-9-31-17-19(37-23(31)35)16-30-12-10-28(11-13-30)7-4-6-21(33)34/h19-20H,4-18H2,1-3H3,(H3,26,27)(H,33,34).
What are the key properties of 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 539.68 g/mol, XLogP of 0.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).