[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

C22H26N4O2S — CID 171386284

IUPAC[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3csc(N)n3)C[C@H]2CN1C(=O)C1CCC1
InChIInChI=1S/C22H26N4O2S/c1-13-5-2-3-8-16(13)19-17-11-25(21(28)18-12-29-22(23)24-18)9-15(17)10-26(19)20(27)14-6-4-7-14/h2-3,5,8,12,14-15,17,19H,4,6-7,9-11H2,1H3,(H2,23,24)/t15-,17-,19+/m0/s1
InChIKeyMFWPIYLCQRMWJG-VDZJLULYSA-N
MW410.54 g/mol
LogP3.11
Rot. Bonds3

About [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (PubChem CID 171386284) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
PubChem CID171386284
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3csc(N)n3)C[C@H]2CN1C(=O)C1CCC1
InChIInChI=1S/C22H26N4O2S/c1-13-5-2-3-8-16(13)19-17-11-25(21(28)18-12-29-22(23)24-18)9-15(17)10-26(19)20(27)14-6-4-7-14/h2-3,5,8,12,14-15,17,19H,4,6-7,9-11H2,1H3,(H2,23,24)/t15-,17-,19+/m0/s1
InChIKeyMFWPIYLCQRMWJG-VDZJLULYSA-N
XLogP3.11
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
CID 171706883
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62787370
[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 155963721
3-[[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1H-pyridin-2-one
CID 171907087
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171389257

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The IUPAC name of [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (CID 171386284) is [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is Cc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3csc(N)n3)C[C@H]2CN1C(=O)C1CCC1.
What is the InChIKey of [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The InChIKey is MFWPIYLCQRMWJG-VDZJLULYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-13-5-2-3-8-16(13)19-17-11-25(21(28)18-12-29-22(23)24-18)9-15(17)10-26(19)20(27)14-6-4-7-14/h2-3,5,8,12,14-15,17,19H,4,6-7,9-11H2,1H3,(H2,23,24)/t15-,17-,19+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone has a molecular weight of 410.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 171386284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).