[3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate

C20H24N5O4S- — CID 134520717

About [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate

[3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate (PubChem CID 134520717) has the molecular formula C20H24N5O4S- and a molecular weight of 430.51 g/mol. Its IUPAC name is [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
• PubChem CID: 134520717
• Molecular Formula: C20H24N5O4S-
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.16
• IUPAC Name: [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
• SMILES: CC(C)C[C@@H](Nc1cc2c(c(Nc3cccc(CS(=O)[O-])c3)n1)C(=O)NC2)C(N)=O
• InChI: InChI=1S/C20H25N5O4S/c1-11(2)6-15(18(21)26)24-16-8-13-9-22-20(27)17(13)19(25-16)23-14-5-3-4-12(7-14)10-30(28)29/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H2,21,26)(H,22,27)(H,28,29)(H2,23,24,25)/p-1/t15-/m1/s1
• InChIKey: WOIBTDANRUVODT-OAHLLOKOSA-M
• XLogP: 1.76
• TPSA: 149.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?

The IUPAC name of [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate (CID 134520717) is [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate.

What is the SMILES notation for [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?

The canonical SMILES for [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate is CC(C)C[C@@H](Nc1cc2c(c(Nc3cccc(CS(=O)[O-])c3)n1)C(=O)NC2)C(N)=O.

What is the InChIKey of [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?

The InChIKey is WOIBTDANRUVODT-OAHLLOKOSA-M. The full InChI is InChI=1S/C20H25N5O4S/c1-11(2)6-15(18(21)26)24-16-8-13-9-22-20(27)17(13)19(25-16)23-14-5-3-4-12(7-14)10-30(28)29/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H2,21,26)(H,22,27)(H,28,29)(H2,23,24,25)/p-1/t15-/m1/s1.

What are the key properties of [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate?

[3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate has a molecular weight of 430.51 g/mol, XLogP of 1.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate is sourced from PubChem (CID 134520717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).