tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C30H38FN5O8S — CID 58745424

About tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 58745424) has the molecular formula C30H38FN5O8S and a molecular weight of 647.73 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 58745424
• Molecular Formula: C30H38FN5O8S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.24
• IUPAC Name: tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(NS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C30H38FN5O8S/c1-30(2,3)44-28(39)32-18-23-19-36(29(40)43-23)22-9-10-25(24(31)17-22)34-13-15-35(16-14-34)27(38)12-11-26(37)20-5-7-21(8-6-20)33-45(4,41)42/h5-10,17,23,33H,11-16,18-19H2,1-4H3,(H,32,39)/t23-/m0/s1
• InChIKey: JJSXMJNLCHSDDD-QHCPKHFHSA-N
• XLogP: 3.36
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	3.36
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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 58745424) is tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)c4ccc(NS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is JJSXMJNLCHSDDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38FN5O8S/c1-30(2,3)44-28(39)32-18-23-19-36(29(40)43-23)22-9-10-25(24(31)17-22)34-13-15-35(16-14-34)27(38)12-11-26(37)20-5-7-21(8-6-20)33-45(4,41)42/h5-10,17,23,33H,11-16,18-19H2,1-4H3,(H,32,39)/t23-/m0/s1.

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

tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 647.73 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 58745424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).