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

C29H36N4O3 — CID 93134980

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-(2-methylpropyl)-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-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 93134980) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 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-(2-methylpropyl)-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-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 93134980
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• 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-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCC(C)C)C2=O
• InChI: InChI=1S/C29H36N4O3/c1-6-32-24-17-33(23(27(34)30-16-18(2)3)15-21-10-8-7-9-11-21)28(35)25(24)26(31-29(32)36)22-13-12-19(4)14-20(22)5/h7-14,18,23,26H,6,15-17H2,1-5H3,(H,30,34)(H,31,36)/t23-,26+/m0/s1
• InChIKey: HSSWAXCKBAYHCY-JYFHCDHNSA-N
• XLogP: 3.87
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.87
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-(2-methylpropyl)-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-(2-methylpropyl)-3-phenylpropanamide (CID 93134980) 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-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3-phenylpropanamide is CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCC(C)C)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-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is HSSWAXCKBAYHCY-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-32-24-17-33(23(27(34)30-16-18(2)3)15-21-10-8-7-9-11-21)28(35)25(24)26(31-29(32)36)22-13-12-19(4)14-20(22)5/h7-14,18,23,26H,6,15-17H2,1-5H3,(H,30,34)(H,31,36)/t23-,26+/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-(2-methylpropyl)-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-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 488.63 g/mol, XLogP of 3.87, 8 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-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 93134980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).