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

C36H48F4N6O8S2 — CID 77379198

About 2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione (PubChem CID 77379198) has the molecular formula C36H48F4N6O8S2 and a molecular weight of 832.94 g/mol. Its IUPAC name is 2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione
• PubChem CID: 77379198
• Molecular Formula: C36H48F4N6O8S2
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.29
• IUPAC Name: 2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione
• SMILES: CS(=O)(=O)N1CC(COc2ccc(F)c(F)c2)C2C1CCN2C(=O)C(N)CCCCC(N)C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2S(C)(=O)=O
• InChI: InChI=1S/C36H48F4N6O8S2/c1-55(49,50)45-17-21(19-53-23-7-9-25(37)27(39)15-23)33-31(45)11-13-43(33)35(47)29(41)5-3-4-6-30(42)36(48)44-14-12-32-34(44)22(18-46(32)56(2,51)52)20-54-24-8-10-26(38)28(40)16-24/h7-10,15-16,21-22,29-34H,3-6,11-14,17-20,41-42H2,1-2H3
• InChIKey: HDLQIRSJNMUXJR-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 185.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	1.64
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-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione (CID 77379198) is 2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione is CS(=O)(=O)N1CC(COc2ccc(F)c(F)c2)C2C1CCN2C(=O)C(N)CCCCC(N)C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2S(C)(=O)=O.

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

The InChIKey is HDLQIRSJNMUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F4N6O8S2/c1-55(49,50)45-17-21(19-53-23-7-9-25(37)27(39)15-23)33-31(45)11-13-43(33)35(47)29(41)5-3-4-6-30(42)36(48)44-14-12-32-34(44)22(18-46(32)56(2,51)52)20-54-24-8-10-26(38)28(40)16-24/h7-10,15-16,21-22,29-34H,3-6,11-14,17-20,41-42H2,1-2H3.

What are the key properties of 2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione has a molecular weight of 832.94 g/mol, XLogP of 1.64, 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-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione is sourced from PubChem (CID 77379198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).