4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C30H38N2O5S — CID 58639953

About 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 58639953) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

• Compound Name: 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• PubChem CID: 58639953
• Molecular Formula: C30H38N2O5S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• SMILES: CC(C)C[C@@H](C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H38N2O5S/c1-20(2)17-26(38(36,37)19-21-11-13-23(14-12-21)30(3,4)5)29(35)31-16-15-24-27(31)25(33)18-32(24)28(34)22-9-7-6-8-10-22/h6-14,20,24,26-27H,15-19H2,1-5H3/t24?,26-,27?/m0/s1
• InChIKey: UNQJTIRVHXKJDS-UYYAODIZSA-N
• XLogP: 4.01
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The IUPAC name of 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 58639953) is 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

What is the SMILES notation for 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The canonical SMILES for 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)C[C@@H](C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The InChIKey is UNQJTIRVHXKJDS-UYYAODIZSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-20(2)17-26(38(36,37)19-21-11-13-23(14-12-21)30(3,4)5)29(35)31-16-15-24-27(31)25(33)18-32(24)28(34)22-9-7-6-8-10-22/h6-14,20,24,26-27H,15-19H2,1-5H3/t24?,26-,27?/m0/s1.

What are the key properties of 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 538.71 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-1-[(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methylpentanoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 58639953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).