methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H52N6O9 — CID 173248288

About methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 173248288) has the molecular formula C33H52N6O9 and a molecular weight of 676.81 g/mol. Its IUPAC name is methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 173248288
• Molecular Formula: C33H52N6O9
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.38
• IUPAC Name: methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)C(CCCN1CCNCC1)N1CC(COc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)OC1=O
• InChI: InChI=1S/C33H52N6O9/c1-32(2,3)47-29(41)36-25(28(40)44-7)19-22-10-12-23(13-11-22)45-21-24-20-39(31(43)46-24)26(9-8-16-38-17-14-35-15-18-38)27(34)37-30(42)48-33(4,5)6/h10-13,24-26,35H,8-9,14-21H2,1-7H3,(H,36,41)(H2,34,37,42)
• InChIKey: UBXUAJKKZFMYPJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 180.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 173248288) is methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [H]/N=C(\NC(=O)OC(C)(C)C)C(CCCN1CCNCC1)N1CC(COc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc2)OC1=O.

What is the InChIKey of methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is UBXUAJKKZFMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O9/c1-32(2,3)47-29(41)36-25(28(40)44-7)19-22-10-12-23(13-11-22)45-21-24-20-39(31(43)46-24)26(9-8-16-38-17-14-35-15-18-38)27(34)37-30(42)48-33(4,5)6/h10-13,24-26,35H,8-9,14-21H2,1-7H3,(H,36,41)(H2,34,37,42).

What are the key properties of methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 676.81 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 173248288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).