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

C32H34N4O3 — CID 93004318

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

(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide (PubChem CID 93004318) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide
• PubChem CID: 93004318
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1)C2=O
• InChI: InChI=1S/C32H34N4O3/c1-5-35-27-19-36(31(38)28(27)29(34-32(35)39)25-16-13-21(3)17-22(25)4)26(18-23-9-7-6-8-10-23)30(37)33-24-14-11-20(2)12-15-24/h6-17,26,29H,5,18-19H2,1-4H3,(H,33,37)(H,34,39)/t26-,29+/m0/s1
• InChIKey: CJZGDKWSZCXUFL-LITSAYRRSA-N
• XLogP: 5.04
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide (CID 93004318) is (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide is CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1)C2=O.

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

The InChIKey is CJZGDKWSZCXUFL-LITSAYRRSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-5-35-27-19-36(31(38)28(27)29(34-32(35)39)25-16-13-21(3)17-22(25)4)26(18-23-9-7-6-8-10-23)30(37)33-24-14-11-20(2)12-15-24/h6-17,26,29H,5,18-19H2,1-4H3,(H,33,37)(H,34,39)/t26-,29+/m0/s1.

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

(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide has a molecular weight of 522.65 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 93004318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).