N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide

C32H37N3O4S — CID 73003293

IUPACN-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3ccc(S(C)(=O)=O)cc3)c3ccccc3)CC2C1
InChIInChI=1S/C32H37N3O4S/c1-22-8-7-9-23(2)30(22)32(37)35-20-26-18-34(19-27(26)21-35)17-16-29(24-10-5-4-6-11-24)33-31(36)25-12-14-28(15-13-25)40(3,38)39/h4-15,26-27,29H,16-21H2,1-3H3,(H,33,36)
InChIKeyQRKKFYKRTJXOCP-UHFFFAOYSA-N
MW559.73 g/mol
LogP4.27
Rot. Bonds8

About N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide

N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide (PubChem CID 73003293) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide
PubChem CID73003293
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC NameN-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3ccc(S(C)(=O)=O)cc3)c3ccccc3)CC2C1
InChIInChI=1S/C32H37N3O4S/c1-22-8-7-9-23(2)30(22)32(37)35-20-26-18-34(19-27(26)21-35)17-16-29(24-10-5-4-6-11-24)33-31(36)25-12-14-28(15-13-25)40(3,38)39/h4-15,26-27,29H,16-21H2,1-3H3,(H,33,36)
InChIKeyQRKKFYKRTJXOCP-UHFFFAOYSA-N
XLogP4.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methylpropanamide
CID 11570394
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-methylpyrrole-2-carboxamide
CID 11505313
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
CID 11549093
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-hydroxy-2-methylpropanamide
CID 69147126
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylbenzamide
CID 69149143
(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 89068637
2-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 24880747
4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid
CID 69476103
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 11592286
[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
CID 69150139

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide (CID 73003293) is N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide is Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3ccc(S(C)(=O)=O)cc3)c3ccccc3)CC2C1.
What is the InChIKey of N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide?
The InChIKey is QRKKFYKRTJXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-22-8-7-9-23(2)30(22)32(37)35-20-26-18-34(19-27(26)21-35)17-16-29(24-10-5-4-6-11-24)33-31(36)25-12-14-28(15-13-25)40(3,38)39/h4-15,26-27,29H,16-21H2,1-3H3,(H,33,36).
What are the key properties of N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide?
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide has a molecular weight of 559.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 73003293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).