N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide

C23H28N4O3 — CID 171907605

IUPACN-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C23H28N4O3/c1-15(28)24-10-22(29)27-12-18-11-26(13-19-9-21(30-25-19)16-7-8-16)14-20(18)23(27)17-5-3-2-4-6-17/h2-6,9,16,18,20,23H,7-8,10-14H2,1H3,(H,24,28)/t18-,20-,23+/m0/s1
InChIKeyCUFCTGWVIAYPTF-GREBRCKQSA-N
MW408.50 g/mol
LogP2.32
Rot. Bonds6

About N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide

N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide (PubChem CID 171907605) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
PubChem CID171907605
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C23H28N4O3/c1-15(28)24-10-22(29)27-12-18-11-26(13-19-9-21(30-25-19)16-7-8-16)14-20(18)23(27)17-5-3-2-4-6-17/h2-6,9,16,18,20,23H,7-8,10-14H2,1H3,(H,24,28)/t18-,20-,23+/m0/s1
InChIKeyCUFCTGWVIAYPTF-GREBRCKQSA-N
XLogP2.32
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 171385324
1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 171908743
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 171907423
formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
CID 171707394
N-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]acetamide
CID 134695894
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522
2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 171912595
(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902127
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443
5-cyclopropyl-3-[[3-(difluoromethyl)azetidin-1-yl]methyl]-1,2-oxazole
CID 171994431
5-cyclopropyl-3-(pyrrolidin-1-ylmethyl)-1,2-oxazole
CID 53017343
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130395242

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide (CID 171907605) is N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The InChIKey is CUFCTGWVIAYPTF-GREBRCKQSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15(28)24-10-22(29)27-12-18-11-26(13-19-9-21(30-25-19)16-7-8-16)14-20(18)23(27)17-5-3-2-4-6-17/h2-6,9,16,18,20,23H,7-8,10-14H2,1H3,(H,24,28)/t18-,20-,23+/m0/s1.
What are the key properties of N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 171907605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).