benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate

C28H32N4O5 — CID 10185589

IUPACbenzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(CN2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccccc3)C2=O)NC1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)37-26(34)31-18-23(29-20-31)17-30-14-15-32(27(35)36-19-22-12-8-5-9-13-22)24(25(30)33)16-21-10-6-4-7-11-21/h4-15,18,24,29H,16-17,19-20H2,1-3H3/t24-/m0/s1
InChIKeyURVXRGAXGNIHOV-DEOSSOPVSA-N
MW504.59 g/mol
LogP4.19
Rot. Bonds6

About benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate

benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate (PubChem CID 10185589) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
PubChem CID10185589
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namebenzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(CN2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccccc3)C2=O)NC1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)37-26(34)31-18-23(29-20-31)17-30-14-15-32(27(35)36-19-22-12-8-5-9-13-22)24(25(30)33)16-21-10-6-4-7-11-21/h4-15,18,24,29H,16-17,19-20H2,1-3H3/t24-/m0/s1
InChIKeyURVXRGAXGNIHOV-DEOSSOPVSA-N
XLogP4.19
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate (CID 10185589) is benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(CN2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccccc3)C2=O)NC1.
What is the InChIKey of benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The InChIKey is URVXRGAXGNIHOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)37-26(34)31-18-23(29-20-31)17-30-14-15-32(27(35)36-19-22-12-8-5-9-13-22)24(25(30)33)16-21-10-6-4-7-11-21/h4-15,18,24,29H,16-17,19-20H2,1-3H3/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate?
benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 10185589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).