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

C38H44FN5O8 — CID 58745353

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

benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate (PubChem CID 58745353) has the molecular formula C38H44FN5O8 and a molecular weight of 717.80 g/mol. Its IUPAC name is benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate
• PubChem CID: 58745353
• Molecular Formula: C38H44FN5O8
• Molecular Weight: 717.80 g/mol
• Exact Mass: 717.32
• IUPAC Name: benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)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/C38H44FN5O8/c1-38(2,3)52-36(48)41-23-30-24-44(37(49)51-30)29-13-14-32(31(39)21-29)42-17-19-43(20-18-42)34(46)16-15-33(45)28-11-9-26(10-12-28)22-40-35(47)50-25-27-7-5-4-6-8-27/h4-14,21,30H,15-20,22-25H2,1-3H3,(H,40,47)(H,41,48)/t30-/m0/s1
• InChIKey: KVWFNEOGTLZBKY-PMERELPUSA-N
• XLogP: 5.41
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.80
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate (CID 58745353) is benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)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-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate?

The InChIKey is KVWFNEOGTLZBKY-PMERELPUSA-N. The full InChI is InChI=1S/C38H44FN5O8/c1-38(2,3)52-36(48)41-23-30-24-44(37(49)51-30)29-13-14-32(31(39)21-29)42-17-19-43(20-18-42)34(46)16-15-33(45)28-11-9-26(10-12-28)22-40-35(47)50-25-27-7-5-4-6-8-27/h4-14,21,30H,15-20,22-25H2,1-3H3,(H,40,47)(H,41,48)/t30-/m0/s1.

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

benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate has a molecular weight of 717.80 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[4-[4-[4-[2-fluoro-4-[(5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).