2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione

C36H50F2N6O8S2 — CID 77379193

About 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione

2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione (PubChem CID 77379193) has the molecular formula C36H50F2N6O8S2 and a molecular weight of 796.96 g/mol. Its IUPAC name is 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione.

Molecular Properties

• Compound Name: 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione
• PubChem CID: 77379193
• Molecular Formula: C36H50F2N6O8S2
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.31
• IUPAC Name: 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione
• SMILES: CS(=O)(=O)N1CC(OCc2ccc(F)cc2)C2C1CCN2C(=O)C(N)CCCCC(N)C(=O)N1CCC2C1C(OCc1ccc(F)cc1)CN2S(C)(=O)=O
• InChI: InChI=1S/C36H50F2N6O8S2/c1-53(47,48)43-19-31(51-21-23-7-11-25(37)12-8-23)33-29(43)15-17-41(33)35(45)27(39)5-3-4-6-28(40)36(46)42-18-16-30-34(42)32(20-44(30)54(2,49)50)52-22-24-9-13-26(38)14-10-24/h7-14,27-34H,3-6,15-22,39-40H2,1-2H3
• InChIKey: QCHMWKYTEHAVOF-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 185.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione?

The IUPAC name of 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione (CID 77379193) is 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione.

What is the SMILES notation for 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione?

The canonical SMILES for 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione is CS(=O)(=O)N1CC(OCc2ccc(F)cc2)C2C1CCN2C(=O)C(N)CCCCC(N)C(=O)N1CCC2C1C(OCc1ccc(F)cc1)CN2S(C)(=O)=O.

What is the InChIKey of 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione?

The InChIKey is QCHMWKYTEHAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2N6O8S2/c1-53(47,48)43-19-31(51-21-23-7-11-25(37)12-8-23)33-29(43)15-17-41(33)35(45)27(39)5-3-4-6-28(40)36(46)42-18-16-30-34(42)32(20-44(30)54(2,49)50)52-22-24-9-13-26(38)14-10-24/h7-14,27-34H,3-6,15-22,39-40H2,1-2H3.

What are the key properties of 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione?

2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione has a molecular weight of 796.96 g/mol, XLogP of 1.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-diamino-1,8-bis[6-[(4-fluorophenyl)methoxy]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione is sourced from PubChem (CID 77379193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).