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

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

3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071074) has the molecular formula C24H42N6O6 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name	3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID	19071074
Molecular Formula	C24H42N6O6
Molecular Weight	510.64 g/mol
Exact Mass	510.32
IUPAC Name	3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES	[H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChI	InChI=1S/C24H42N6O6/c1-24(2,3)36-23(34)30-9-5-17(14-19(30)21(25)26)4-8-29-16-18(35-22(29)33)15-28-12-10-27(11-13-28)7-6-20(31)32/h17-19H,4-16H2,1-3H3,(H3,25,26)(H,31,32)
InChIKey	HKOHQCQXJDWJPE-UHFFFAOYSA-N
XLogP	1.24
TPSA	152.73 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071074) is 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The InChIKey is HKOHQCQXJDWJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O6/c1-24(2,3)36-23(34)30-9-5-17(14-19(30)21(25)26)4-8-29-16-18(35-22(29)33)15-28-12-10-27(11-13-28)7-6-20(31)32/h17-19H,4-16H2,1-3H3,(H3,25,26)(H,31,32).

What are the key properties of 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[2-[2-carbamimidoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).