ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H26N4O10 — CID 98290929

About ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98290929) has the molecular formula C26H26N4O10 and a molecular weight of 554.51 g/mol. Its IUPAC name is ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 98290929
• Molecular Formula: C26H26N4O10
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.16
• IUPAC Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)[C@@H](CC(C)C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C26H26N4O10/c1-4-38-25(34)20-15(27-26(35)28-21(20)18-9-6-10-39-18)12-40-24(33)17(11-13(2)3)29-22(31)14-7-5-8-16(30(36)37)19(14)23(29)32/h5-10,13,17,21H,4,11-12H2,1-3H3,(H2,27,28,35)/t17-,21-/m1/s1
• InChIKey: PDJCAYYFHUHFBL-DYESRHJHSA-N
• XLogP: 2.61
• TPSA: 187.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98290929) is ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H](CC(C)C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is PDJCAYYFHUHFBL-DYESRHJHSA-N. The full InChI is InChI=1S/C26H26N4O10/c1-4-38-25(34)20-15(27-26(35)28-21(20)18-9-6-10-39-18)12-40-24(33)17(11-13(2)3)29-22(31)14-7-5-8-16(30(36)37)19(14)23(29)32/h5-10,13,17,21H,4,11-12H2,1-3H3,(H2,27,28,35)/t17-,21-/m1/s1.

What are the key properties of ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 554.51 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98290929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).