(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C21H28N4O4 — CID 155909008

IUPAC(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)CC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCC(N)=O)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H28N4O4/c1-13(2)8-18(27)24-11-15-9-16(21(29)23-10-17(22)26)20(25(15)19(28)12-24)14-6-4-3-5-7-14/h3-7,13,15-16,20H,8-12H2,1-2H3,(H2,22,26)(H,23,29)/t15-,16-,20-/m0/s1
InChIKeyMYZASNJAGKUODR-FTRWYGJKSA-N
MW400.48 g/mol
LogP0.43
Rot. Bonds6

About (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 155909008) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID155909008
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)CC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCC(N)=O)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H28N4O4/c1-13(2)8-18(27)24-11-15-9-16(21(29)23-10-17(22)26)20(25(15)19(28)12-24)14-6-4-3-5-7-14/h3-7,13,15-16,20H,8-12H2,1-2H3,(H2,22,26)(H,23,29)/t15-,16-,20-/m0/s1
InChIKeyMYZASNJAGKUODR-FTRWYGJKSA-N
XLogP0.43
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 155909008) is (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(C)CC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCC(N)=O)[C@@H]2c2ccccc2)C1.
What is the InChIKey of (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is MYZASNJAGKUODR-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)8-18(27)24-11-15-9-16(21(29)23-10-17(22)26)20(25(15)19(28)12-24)14-6-4-3-5-7-14/h3-7,13,15-16,20H,8-12H2,1-2H3,(H2,22,26)(H,23,29)/t15-,16-,20-/m0/s1.
What are the key properties of (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8aS)-N-(2-amino-2-oxoethyl)-2-(3-methylbutanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155909008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).