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

C19H24N4O4S3 — CID 25339186

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1cccs1
InChIInChI=1S/C19H24N4O4S3/c24-17(20-11-15-3-1-7-28-15)6-5-14-10-21-19(25)16-9-13(12-23(14)16)22-30(26,27)18-4-2-8-29-18/h1-4,7-8,13-14,16,22H,5-6,9-12H2,(H,20,24)(H,21,25)/t13-,14+,16-/m0/s1
InChIKeyXHDHJVOPBAEJGU-LZWOXQAQSA-N
MW468.63 g/mol
LogP1.13
Rot. Bonds8

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

3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 25339186) has the molecular formula C19H24N4O4S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID25339186
Molecular FormulaC19H24N4O4S3
Molecular Weight468.63 g/mol
Exact Mass468.10
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1cccs1
InChIInChI=1S/C19H24N4O4S3/c24-17(20-11-15-3-1-7-28-15)6-5-14-10-21-19(25)16-9-13(12-23(14)16)22-30(26,27)18-4-2-8-29-18/h1-4,7-8,13-14,16,22H,5-6,9-12H2,(H,20,24)(H,21,25)/t13-,14+,16-/m0/s1
InChIKeyXHDHJVOPBAEJGU-LZWOXQAQSA-N
XLogP1.13
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Related Compounds

3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339188
3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 74508841
N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74443308
3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 75111789
3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122358
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 26762274
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
3-[(4R,7S,8aS)-1-oxo-7-(pyridin-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360649
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CID 45361015
N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide
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3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361023
N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzenesulfonamide
CID 74443266

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 25339186) is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12)NCc1cccs1.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is XHDHJVOPBAEJGU-LZWOXQAQSA-N. The full InChI is InChI=1S/C19H24N4O4S3/c24-17(20-11-15-3-1-7-28-15)6-5-14-10-21-19(25)16-9-13(12-23(14)16)22-30(26,27)18-4-2-8-29-18/h1-4,7-8,13-14,16,22H,5-6,9-12H2,(H,20,24)(H,21,25)/t13-,14+,16-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 468.63 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 25339186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).