3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide

C22H27N5O3S — CID 26762307

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12)NCc1ccccc1
InChIInChI=1S/C22H27N5O3S/c28-20(23-11-15-4-2-1-3-5-15)7-6-18-12-24-21(29)19-10-17(13-27(18)19)26-22(30)25-16-8-9-31-14-16/h1-5,8-9,14,17-19H,6-7,10-13H2,(H,23,28)(H,24,29)(H2,25,26,30)/t17-,18+,19-/m0/s1
InChIKeyGNHCVAMCVCGRPU-OTWHNJEPSA-N
MW441.56 g/mol
LogP1.91
Rot. Bonds7

About 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide

3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide (PubChem CID 26762307) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
PubChem CID26762307
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12)NCc1ccccc1
InChIInChI=1S/C22H27N5O3S/c28-20(23-11-15-4-2-1-3-5-15)7-6-18-12-24-21(29)19-10-17(13-27(18)19)26-22(30)25-16-8-9-31-14-16/h1-5,8-9,14,17-19H,6-7,10-13H2,(H,23,28)(H,24,29)(H2,25,26,30)/t17-,18+,19-/m0/s1
InChIKeyGNHCVAMCVCGRPU-OTWHNJEPSA-N
XLogP1.91
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide (CID 26762307) is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12)NCc1ccccc1.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
The InChIKey is GNHCVAMCVCGRPU-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H27N5O3S/c28-20(23-11-15-4-2-1-3-5-15)7-6-18-12-24-21(29)19-10-17(13-27(18)19)26-22(30)25-16-8-9-31-14-16/h1-5,8-9,14,17-19H,6-7,10-13H2,(H,23,28)(H,24,29)(H2,25,26,30)/t17-,18+,19-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide?
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide has a molecular weight of 441.56 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide is sourced from PubChem (CID 26762307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).