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

C29H36N4O3 — CID 93004156

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

(2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide (PubChem CID 93004156) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
• PubChem CID: 93004156
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](CC(C)C)C(=O)NCc1ccccc1)C2=O
• InChI: InChI=1S/C29H36N4O3/c1-6-32-24-17-33(23(14-18(2)3)27(34)30-16-21-10-8-7-9-11-21)28(35)25(24)26(31-29(32)36)22-13-12-19(4)15-20(22)5/h7-13,15,18,23,26H,6,14,16-17H2,1-5H3,(H,30,34)(H,31,36)/t23-,26+/m0/s1
• InChIKey: KMLAYYZUWRPJKT-JYFHCDHNSA-N
• XLogP: 4.22
• 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	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide (CID 93004156) is (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide.

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

The canonical SMILES for (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide is CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](CC(C)C)C(=O)NCc1ccccc1)C2=O.

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

The InChIKey is KMLAYYZUWRPJKT-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-32-24-17-33(23(14-18(2)3)27(34)30-16-21-10-8-7-9-11-21)28(35)25(24)26(31-29(32)36)22-13-12-19(4)15-20(22)5/h7-13,15,18,23,26H,6,14,16-17H2,1-5H3,(H,30,34)(H,31,36)/t23-,26+/m0/s1.

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

(2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide has a molecular weight of 488.63 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide is sourced from PubChem (CID 93004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).