(2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide

C24H26N4O4 — CID 93135510

About (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide

(2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (PubChem CID 93135510) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• PubChem CID: 93135510
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• SMILES: C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@H](C)C(=O)NCc1ccco1)C2=O
• InChI: InChI=1S/C24H26N4O4/c1-4-11-27-19-14-28(16(3)22(29)25-13-18-6-5-12-32-18)23(30)20(19)21(26-24(27)31)17-9-7-15(2)8-10-17/h4-10,12,16,21H,1,11,13-14H2,2-3H3,(H,25,29)(H,26,31)/t16-,21+/m1/s1
• InChIKey: KXFIZAFWNWPOSA-IERDGZPVSA-N
• XLogP: 2.64
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (CID 93135510) is (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@H](C)C(=O)NCc1ccco1)C2=O.

What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

The InChIKey is KXFIZAFWNWPOSA-IERDGZPVSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-4-11-27-19-14-28(16(3)22(29)25-13-18-6-5-12-32-18)23(30)20(19)21(26-24(27)31)17-9-7-15(2)8-10-17/h4-10,12,16,21H,1,11,13-14H2,2-3H3,(H,25,29)(H,26,31)/t16-,21+/m1/s1.

What are the key properties of (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide?

(2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide has a molecular weight of 434.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 93135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).