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

C36H34N4O4 — CID 98198316

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

(2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 98198316) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 98198316
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)N2CC3=C(C2=O)[C@@H](c2cccc(Oc4ccccc4)c2)NC(=O)N3C)c1
• InChI: InChI=1S/C36H34N4O4/c1-23-17-24(2)19-27(18-23)37-34(41)30(20-25-11-6-4-7-12-25)40-22-31-32(35(40)42)33(38-36(43)39(31)3)26-13-10-16-29(21-26)44-28-14-8-5-9-15-28/h4-19,21,30,33H,20,22H2,1-3H3,(H,37,41)(H,38,43)/t30-,33-/m1/s1
• InChIKey: YQTRPSMDKSCCBN-LXANVCGNSA-N
• XLogP: 6.14
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 98198316) is (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)N2CC3=C(C2=O)[C@@H](c2cccc(Oc4ccccc4)c2)NC(=O)N3C)c1.

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

The InChIKey is YQTRPSMDKSCCBN-LXANVCGNSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-23-17-24(2)19-27(18-23)37-34(41)30(20-25-11-6-4-7-12-25)40-22-31-32(35(40)42)33(38-36(43)39(31)3)26-13-10-16-29(21-26)44-28-14-8-5-9-15-28/h4-19,21,30,33H,20,22H2,1-3H3,(H,37,41)(H,38,43)/t30-,33-/m1/s1.

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

(2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 586.69 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 98198316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).