N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

C19H28N6O4S — CID 171155728

IUPACN-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ncc(CN2C[C@@H]3C[C@H](NS(C)(=O)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)cn1
InChIInChI=1S/C19H28N6O4S/c1-12-20-6-13(7-21-12)9-24-11-16-5-15(23-30(2,28)29)10-25(16)19(27)17(24)8-22-18(26)14-3-4-14/h6-7,14-17,23H,3-5,8-11H2,1-2H3,(H,22,26)/t15-,16-,17-/m0/s1
InChIKeyGHHWHPVWQPXPFF-ULQDDVLXSA-N
MW436.54 g/mol
LogP-0.99
Rot. Bonds7

About N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 171155728) has the molecular formula C19H28N6O4S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID171155728
Molecular FormulaC19H28N6O4S
Molecular Weight436.54 g/mol
Exact Mass436.19
IUPAC NameN-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ncc(CN2C[C@@H]3C[C@H](NS(C)(=O)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)cn1
InChIInChI=1S/C19H28N6O4S/c1-12-20-6-13(7-21-12)9-24-11-16-5-15(23-30(2,28)29)10-25(16)19(27)17(24)8-22-18(26)14-3-4-14/h6-7,14-17,23H,3-5,8-11H2,1-2H3,(H,22,26)/t15-,16-,17-/m0/s1
InChIKeyGHHWHPVWQPXPFF-ULQDDVLXSA-N
XLogP-0.99
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (CID 171155728) is N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is Cc1ncc(CN2C[C@@H]3C[C@H](NS(C)(=O)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)cn1.
What is the InChIKey of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GHHWHPVWQPXPFF-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H28N6O4S/c1-12-20-6-13(7-21-12)9-24-11-16-5-15(23-30(2,28)29)10-25(16)19(27)17(24)8-22-18(26)14-3-4-14/h6-7,14-17,23H,3-5,8-11H2,1-2H3,(H,22,26)/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 436.54 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 171155728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).