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

C27H32N4O3 — CID 93134662

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

(2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide (PubChem CID 93134662) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide
• PubChem CID: 93134662
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide
• SMILES: CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@@H](C(=O)NCC(C)C)c1ccccc1)C2=O
• InChI: InChI=1S/C27H32N4O3/c1-5-30-21-16-31(24(20-9-7-6-8-10-20)25(32)28-15-17(2)3)26(33)22(21)23(29-27(30)34)19-13-11-18(4)12-14-19/h6-14,17,23-24H,5,15-16H2,1-4H3,(H,28,32)(H,29,34)/t23-,24+/m0/s1
• InChIKey: GKBGDNKIJPIKJA-BJKOFHAPSA-N
• XLogP: 3.69
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide (CID 93134662) is (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide.

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

The canonical SMILES for (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide is CCN1C(=O)N[C@@H](c2ccc(C)cc2)C2=C1CN([C@@H](C(=O)NCC(C)C)c1ccccc1)C2=O.

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

The InChIKey is GKBGDNKIJPIKJA-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-30-21-16-31(24(20-9-7-6-8-10-20)25(32)28-15-17(2)3)26(33)22(21)23(29-27(30)34)19-13-11-18(4)12-14-19/h6-14,17,23-24H,5,15-16H2,1-4H3,(H,28,32)(H,29,34)/t23-,24+/m0/s1.

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

(2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide has a molecular weight of 460.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide is sourced from PubChem (CID 93134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).