3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C22H27N3O3S — CID 170506561

IUPAC3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3cnc(-c4ccccc4C)s3)C[C@]2(CCC(=O)O)C1
InChIInChI=1S/C22H27N3O3S/c1-15-5-3-4-6-19(15)21-23-9-18(29-21)12-24-10-17-11-25(16(2)26)14-22(17,13-24)8-7-20(27)28/h3-6,9,17H,7-8,10-14H2,1-2H3,(H,27,28)/t17-,22+/m0/s1
InChIKeyVZEDIDABUGZMFD-HTAPYJJXSA-N
MW413.54 g/mol
LogP3.26
Rot. Bonds6

About 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 170506561) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID170506561
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3cnc(-c4ccccc4C)s3)C[C@]2(CCC(=O)O)C1
InChIInChI=1S/C22H27N3O3S/c1-15-5-3-4-6-19(15)21-23-9-18(29-21)12-24-10-17-11-25(16(2)26)14-22(17,13-24)8-7-20(27)28/h3-6,9,17H,7-8,10-14H2,1-2H3,(H,27,28)/t17-,22+/m0/s1
InChIKeyVZEDIDABUGZMFD-HTAPYJJXSA-N
XLogP3.26
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5R,6S,7S)-3-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 163311739
[(3aS,7aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811415
3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 137345583
(2R)-N-methyl-2-[methyl-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]amino]propanamide
CID 95208947
(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135097469
formic acid;3-[5-(2-pyridin-4-ylacetyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 154923859
2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70773940
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
3-[5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid;formic acid
CID 171686535
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270
5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 165424965
2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
CID 154901253

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 170506561) is 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CC(=O)N1C[C@@H]2CN(Cc3cnc(-c4ccccc4C)s3)C[C@]2(CCC(=O)O)C1.
What is the InChIKey of 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is VZEDIDABUGZMFD-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-5-3-4-6-19(15)21-23-9-18(29-21)12-24-10-17-11-25(16(2)26)14-22(17,13-24)8-7-20(27)28/h3-6,9,17H,7-8,10-14H2,1-2H3,(H,27,28)/t17-,22+/m0/s1.
What are the key properties of 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 413.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 170506561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).