4-[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]butanoic acid

C25H44N6O6 — CID 19071112

IUPAC4-[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]butanoic acid
SMILES[H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N6O6/c1-25(2,3)37-24(35)31-10-7-18(15-20(31)22(26)27)6-9-30-17-19(36-23(30)34)16-29-13-11-28(12-14-29)8-4-5-21(32)33/h18-20H,4-17H2,1-3H3,(H3,26,27)(H,32,33)
InChIKeyGMOIJVSSXRZQFG-UHFFFAOYSA-N
MW524.66 g/mol
LogP1.63
Rot. Bonds10

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 19071112) has the molecular formula C25H44N6O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

Compound Name4-[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]butanoic acid
PubChem CID19071112
Molecular FormulaC25H44N6O6
Molecular Weight524.66 g/mol
Exact Mass524.33
IUPAC Name4-[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]butanoic acid
SMILES[H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N6O6/c1-25(2,3)37-24(35)31-10-7-18(15-20(31)22(26)27)6-9-30-17-19(36-23(30)34)16-29-13-11-28(12-14-29)8-4-5-21(32)33/h18-20H,4-17H2,1-3H3,(H3,26,27)(H,32,33)
InChIKeyGMOIJVSSXRZQFG-UHFFFAOYSA-N
XLogP1.63
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 51.63
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'}

Analyze 4-[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]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[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]butanoic acid?
The IUPAC name of 4-[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]butanoic acid (CID 19071112) is 4-[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]butanoic acid.
What is the SMILES notation for 4-[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]butanoic acid?
The canonical SMILES for 4-[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]butanoic acid is [H]/N=C(\N)C1CC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[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]butanoic acid?
The InChIKey is GMOIJVSSXRZQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O6/c1-25(2,3)37-24(35)31-10-7-18(15-20(31)22(26)27)6-9-30-17-19(36-23(30)34)16-29-13-11-28(12-14-29)8-4-5-21(32)33/h18-20H,4-17H2,1-3H3,(H3,26,27)(H,32,33).
What are the key properties of 4-[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]butanoic acid?
4-[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]butanoic acid has a molecular weight of 524.66 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanoic acid is sourced from PubChem (CID 19071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).