benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate

C33H36FN5O6 — CID 58745426

About benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate

benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate (PubChem CID 58745426) has the molecular formula C33H36FN5O6 and a molecular weight of 617.68 g/mol. Its IUPAC name is benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate
• PubChem CID: 58745426
• Molecular Formula: C33H36FN5O6
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.26
• IUPAC Name: benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate
• SMILES: NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(CNC(=O)OCc5ccccc5)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C33H36FN5O6/c34-28-18-26(39-21-27(19-35)45-33(39)43)10-11-29(28)37-14-16-38(17-15-37)31(41)13-12-30(40)25-8-6-23(7-9-25)20-36-32(42)44-22-24-4-2-1-3-5-24/h1-11,18,27H,12-17,19-22,35H2,(H,36,42)/t27-/m0/s1
• InChIKey: AELCPSRDCGNWMY-MHZLTWQESA-N
• XLogP: 3.85
• TPSA: 134.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate?

The IUPAC name of benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate (CID 58745426) is benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate?

The canonical SMILES for benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate is NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(CNC(=O)OCc5ccccc5)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate?

The InChIKey is AELCPSRDCGNWMY-MHZLTWQESA-N. The full InChI is InChI=1S/C33H36FN5O6/c34-28-18-26(39-21-27(19-35)45-33(39)43)10-11-29(28)37-14-16-38(17-15-37)31(41)13-12-30(40)25-8-6-23(7-9-25)20-36-32(42)44-22-24-4-2-1-3-5-24/h1-11,18,27H,12-17,19-22,35H2,(H,36,42)/t27-/m0/s1.

What are the key properties of benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate?

benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate has a molecular weight of 617.68 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[4-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58745426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).