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

C32H33FN4O3 — CID 98260025

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

(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (PubChem CID 98260025) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
• PubChem CID: 98260025
• Molecular Formula: C32H33FN4O3
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.25
• IUPAC Name: (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)C2=O
• InChI: InChI=1S/C32H33FN4O3/c1-4-36-27-19-37(31(39)28(27)29(35-32(36)40)25-15-10-20(2)16-21(25)3)26(17-22-8-6-5-7-9-22)30(38)34-18-23-11-13-24(33)14-12-23/h5-16,26,29H,4,17-19H2,1-3H3,(H,34,38)(H,35,40)/t26-,29+/m1/s1
• InChIKey: WTHRCAWIDWGVEF-UHSQPCAPSA-N
• XLogP: 4.55
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (CID 98260025) is (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide is CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)C2=O.

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

The InChIKey is WTHRCAWIDWGVEF-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-4-36-27-19-37(31(39)28(27)29(35-32(36)40)25-15-10-20(2)16-21(25)3)26(17-22-8-6-5-7-9-22)30(38)34-18-23-11-13-24(33)14-12-23/h5-16,26,29H,4,17-19H2,1-3H3,(H,34,38)(H,35,40)/t26-,29+/m1/s1.

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

(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 540.64 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 98260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).