N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C22H33N3O2 — CID 120656553

IUPACN-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(21(27)25-12-16-10-23-11-17(16)13-25)24-20(26)15-6-8-18(9-7-15)22(3,4)5/h6-9,14,16-17,19,23H,10-13H2,1-5H3,(H,24,26)/t16-,17+,19?
InChIKeyFZPONDOYFHSJAF-JJTKIYQPSA-N
MW371.53 g/mol
LogP2.42
Rot. Bonds4

About N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 120656553) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID120656553
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(21(27)25-12-16-10-23-11-17(16)13-25)24-20(26)15-6-8-18(9-7-15)22(3,4)5/h6-9,14,16-17,19,23H,10-13H2,1-5H3,(H,24,26)/t16-,17+,19?
InChIKeyFZPONDOYFHSJAF-JJTKIYQPSA-N
XLogP2.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 120656555
4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119563820
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
N-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 120655829
methyl 1-[(2R)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylate
CID 97254272
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
4-tert-butyl-N-[1-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154864361
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 120656553) is N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is FZPONDOYFHSJAF-JJTKIYQPSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-14(2)19(21(27)25-12-16-10-23-11-17(16)13-25)24-20(26)15-6-8-18(9-7-15)22(3,4)5/h6-9,14,16-17,19,23H,10-13H2,1-5H3,(H,24,26)/t16-,17+,19?.
What are the key properties of N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 371.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 120656553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).