2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C28H32F2N8O6 — CID 46213606

IUPAC2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCC(C)COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H32F2N8O6/c1-17(2)16-43-27(41)33-11-19-14-38(28(42)44-19)18-9-20(29)25(21(30)10-18)36-7-5-35(6-8-36)24(39)13-32-26(40)22-15-37-4-3-31-12-23(37)34-22/h3-4,9-10,12,15,17,19H,5-8,11,13-14,16H2,1-2H3,(H,32,40)(H,33,41)/t19-/m0/s1
InChIKeyDUNMOZWPZVNQHP-IBGZPJMESA-N
MW614.61 g/mol
LogP1.79
Rot. Bonds9

About 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 46213606) has the molecular formula C28H32F2N8O6 and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID46213606
Molecular FormulaC28H32F2N8O6
Molecular Weight614.61 g/mol
Exact Mass614.24
IUPAC Name2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCC(C)COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H32F2N8O6/c1-17(2)16-43-27(41)33-11-19-14-38(28(42)44-19)18-9-20(29)25(21(30)10-18)36-7-5-35(6-8-36)24(39)13-32-26(40)22-15-37-4-3-31-12-23(37)34-22/h3-4,9-10,12,15,17,19H,5-8,11,13-14,16H2,1-2H3,(H,32,40)(H,33,41)/t19-/m0/s1
InChIKeyDUNMOZWPZVNQHP-IBGZPJMESA-N
XLogP1.79
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 46213606) is 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CC(C)COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is DUNMOZWPZVNQHP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32F2N8O6/c1-17(2)16-43-27(41)33-11-19-14-38(28(42)44-19)18-9-20(29)25(21(30)10-18)36-7-5-35(6-8-36)24(39)13-32-26(40)22-15-37-4-3-31-12-23(37)34-22/h3-4,9-10,12,15,17,19H,5-8,11,13-14,16H2,1-2H3,(H,32,40)(H,33,41)/t19-/m0/s1.
What are the key properties of 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 614.61 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 46213606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).