prop-2-enyl 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

C27H28F2N8O6 — CID 46213668

IUPACprop-2-enyl 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
SMILESC=CCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H28F2N8O6/c1-2-9-42-26(40)32-12-18-15-37(27(41)43-18)17-10-19(28)24(20(29)11-17)35-7-5-34(6-8-35)23(38)14-31-25(39)21-16-36-4-3-30-13-22(36)33-21/h2-4,10-11,13,16,18H,1,5-9,12,14-15H2,(H,31,39)(H,32,40)/t18-/m0/s1
InChIKeyAATASWYHSHYCFM-SFHVURJKSA-N
MW598.57 g/mol
LogP1.32
Rot. Bonds9

About prop-2-enyl 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

prop-2-enyl 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 46213668) has the molecular formula C27H28F2N8O6 and a molecular weight of 598.57 g/mol. Its IUPAC name is prop-2-enyl 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 Nameprop-2-enyl 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 CID46213668
Molecular FormulaC27H28F2N8O6
Molecular Weight598.57 g/mol
Exact Mass598.21
IUPAC Nameprop-2-enyl 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
SMILESC=CCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5ccncc5n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H28F2N8O6/c1-2-9-42-26(40)32-12-18-15-37(27(41)43-18)17-10-19(28)24(20(29)11-17)35-7-5-34(6-8-35)23(38)14-31-25(39)21-16-36-4-3-30-13-22(36)33-21/h2-4,10-11,13,16,18H,1,5-9,12,14-15H2,(H,31,39)(H,32,40)/t18-/m0/s1
InChIKeyAATASWYHSHYCFM-SFHVURJKSA-N
XLogP1.32
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.57
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 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 prop-2-enyl 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 46213668) is prop-2-enyl 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 prop-2-enyl 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 prop-2-enyl 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 C=CCOC(=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 prop-2-enyl 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 AATASWYHSHYCFM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28F2N8O6/c1-2-9-42-26(40)32-12-18-15-37(27(41)43-18)17-10-19(28)24(20(29)11-17)35-7-5-34(6-8-35)23(38)14-31-25(39)21-16-36-4-3-30-13-22(36)33-21/h2-4,10-11,13,16,18H,1,5-9,12,14-15H2,(H,31,39)(H,32,40)/t18-/m0/s1.
What are the key properties of prop-2-enyl 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?
prop-2-enyl 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 598.57 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 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 46213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).