2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide

C22H32N4O5S — CID 67517485

About 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide

2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 67517485) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
• PubChem CID: 67517485
• Molecular Formula: C22H32N4O5S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)=CN2S(C)(=O)=O)C(C)C
• InChI: InChI=1S/C22H32N4O5S/c1-14(2)19(24-21(27)15(3)23-4)22(28)25-12-11-17-20(25)18(13-26(17)32(5,29)30)31-16-9-7-6-8-10-16/h6-10,13-15,17,19-20,23H,11-12H2,1-5H3,(H,24,27)
• InChIKey: RVSUNARFNWGDFO-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide?

The IUPAC name of 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide (CID 67517485) is 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)=CN2S(C)(=O)=O)C(C)C.

What is the InChIKey of 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide?

The InChIKey is RVSUNARFNWGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-14(2)19(24-21(27)15(3)23-4)22(28)25-12-11-17-20(25)18(13-26(17)32(5,29)30)31-16-9-7-6-8-10-16/h6-10,13-15,17,19-20,23H,11-12H2,1-5H3,(H,24,27).

What are the key properties of 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide?

2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 464.59 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 67517485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).