3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C26H33N5O7 — CID 18176713

About 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 18176713) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 18176713
• Molecular Formula: C26H33N5O7
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OCC2CN(c3cccc(CN=C(N)N)c3)C(=O)O2)cc1)C(=O)O
• InChI: InChI=1S/C26H33N5O7/c1-26(2,3)38-24(34)30-21(22(32)33)12-16-7-9-19(10-8-16)36-15-20-14-31(25(35)37-20)18-6-4-5-17(11-18)13-29-23(27)28/h4-11,20-21H,12-15H2,1-3H3,(H,30,34)(H,32,33)(H4,27,28,29)
• InChIKey: XSOZDNUFVPNJTH-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 178.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 18176713) is 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(OCC2CN(c3cccc(CN=C(N)N)c3)C(=O)O2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is XSOZDNUFVPNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-26(2,3)38-24(34)30-21(22(32)33)12-16-7-9-19(10-8-16)36-15-20-14-31(25(35)37-20)18-6-4-5-17(11-18)13-29-23(27)28/h4-11,20-21H,12-15H2,1-3H3,(H,30,34)(H,32,33)(H4,27,28,29).

What are the key properties of 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[3-[(diaminomethylideneamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 18176713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).