N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide

C19H35N5O4 — CID 171155622

IUPACN-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC(C)C
InChIInChI=1S/C19H35N5O4/c1-12(2)8-23-10-15-6-14(22-19(27)21-13(3)4)9-24(15)18(26)16(23)7-20-17(25)11-28-5/h12-16H,6-11H2,1-5H3,(H,20,25)(H2,21,22,27)/t14-,15-,16-/m0/s1
InChIKeyZAMKFRXKHWJQCO-JYJNAYRXSA-N
MW397.52 g/mol
LogP-0.23
Rot. Bonds8

About N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide

N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide (PubChem CID 171155622) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
PubChem CID171155622
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC NameN-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC(C)C
InChIInChI=1S/C19H35N5O4/c1-12(2)8-23-10-15-6-14(22-19(27)21-13(3)4)9-24(15)18(26)16(23)7-20-17(25)11-28-5/h12-16H,6-11H2,1-5H3,(H,20,25)(H2,21,22,27)/t14-,15-,16-/m0/s1
InChIKeyZAMKFRXKHWJQCO-JYJNAYRXSA-N
XLogP-0.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide (CID 171155622) is N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC(C)C.
What is the InChIKey of N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The InChIKey is ZAMKFRXKHWJQCO-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H35N5O4/c1-12(2)8-23-10-15-6-14(22-19(27)21-13(3)4)9-24(15)18(26)16(23)7-20-17(25)11-28-5/h12-16H,6-11H2,1-5H3,(H,20,25)(H2,21,22,27)/t14-,15-,16-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide has a molecular weight of 397.52 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 171155622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).