[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H26N4O7S — CID 2358710

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2358710) has the molecular formula C25H26N4O7S and a molecular weight of 526.57 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 2358710
• Molecular Formula: C25H26N4O7S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.15
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: Cn1c(N)c(C(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(C)c1=O
• InChI: InChI=1S/C25H26N4O7S/c1-27-23(26)22(24(32)28(2)25(27)33)20(30)15-36-21(31)14-19-18-11-7-6-8-16(18)12-13-29(19)37(34,35)17-9-4-3-5-10-17/h3-11,19H,12-15,26H2,1-2H3/t19-/m1/s1
• InChIKey: ZBPXRZHTXVHWTO-LJQANCHMSA-N
• XLogP: 0.77
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2358710) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cn1c(N)c(C(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is ZBPXRZHTXVHWTO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N4O7S/c1-27-23(26)22(24(32)28(2)25(27)33)20(30)15-36-21(31)14-19-18-11-7-6-8-16(18)12-13-29(19)37(34,35)17-9-4-3-5-10-17/h3-11,19H,12-15,26H2,1-2H3/t19-/m1/s1.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 526.57 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).