(2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide

C29H31FN4O4 — CID 99768252

About (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide

(2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide (PubChem CID 99768252) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
• PubChem CID: 99768252
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
• SMILES: C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O
• InChI: InChI=1S/C29H31FN4O4/c1-2-14-33-24-18-34(28(36)25(24)26(32-29(33)37)20-10-12-21(30)13-11-20)23(16-19-7-4-3-5-8-19)27(35)31-17-22-9-6-15-38-22/h2-5,7-8,10-13,22-23,26H,1,6,9,14-18H2,(H,31,35)(H,32,37)/t22-,23-,26-/m1/s1
• InChIKey: PIIAMPMPRBJXNJ-JQYIIUTOSA-N
• XLogP: 3.08
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.08
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)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide (CID 99768252) is (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide is C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O.

What is the InChIKey of (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?

The InChIKey is PIIAMPMPRBJXNJ-JQYIIUTOSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-2-14-33-24-18-34(28(36)25(24)26(32-29(33)37)20-10-12-21(30)13-11-20)23(16-19-7-4-3-5-8-19)27(35)31-17-22-9-6-15-38-22/h2-5,7-8,10-13,22-23,26H,1,6,9,14-18H2,(H,31,35)(H,32,37)/t22-,23-,26-/m1/s1.

What are the key properties of (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?

(2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 518.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 99768252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).