[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid

C24H25N3O7S — CID 146446382

About [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid

[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid (PubChem CID 146446382) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
• PubChem CID: 146446382
• Molecular Formula: C24H25N3O7S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.14
• IUPAC Name: [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
• SMILES: O=C(O)NCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
• InChI: InChI=1S/C24H25N3O7S/c28-23(20(11-25-24(29)30)16-4-2-1-3-5-16)26-12-17-14-27(15-18(17)13-26)35(31,32)19-6-7-21-22(10-19)34-9-8-33-21/h1-7,10,20,25H,8-9,11-15H2,(H,29,30)
• InChIKey: LMYWLGWNAHFPPA-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid?

The IUPAC name of [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid (CID 146446382) is [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid.

What is the SMILES notation for [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid?

The canonical SMILES for [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid is O=C(O)NCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1.

What is the InChIKey of [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid?

The InChIKey is LMYWLGWNAHFPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c28-23(20(11-25-24(29)30)16-4-2-1-3-5-16)26-12-17-14-27(15-18(17)13-26)35(31,32)19-6-7-21-22(10-19)34-9-8-33-21/h1-7,10,20,25H,8-9,11-15H2,(H,29,30).

What are the key properties of [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid?

[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid has a molecular weight of 499.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid is sourced from PubChem (CID 146446382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).