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

C37H36N4O4 — CID 98198181

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

(2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 98198181) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-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-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 98198181
• Molecular Formula: C37H36N4O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.27
• IUPAC Name: (2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1)C2=O
• InChI: InChI=1S/C37H36N4O4/c1-4-40-32-23-41(31(21-26-12-7-5-8-13-26)35(42)38-28-19-18-24(2)25(3)20-28)36(43)33(32)34(39-37(40)44)27-14-11-17-30(22-27)45-29-15-9-6-10-16-29/h5-20,22,31,34H,4,21,23H2,1-3H3,(H,38,42)(H,39,44)/t31-,34+/m1/s1
• InChIKey: HKKYOKCUZALOFP-FJQKOURKSA-N
• XLogP: 6.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-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-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 98198181) is (2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-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-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-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-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1)C2=O.

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

The InChIKey is HKKYOKCUZALOFP-FJQKOURKSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-4-40-32-23-41(31(21-26-12-7-5-8-13-26)35(42)38-28-19-18-24(2)25(3)20-28)36(43)33(32)34(39-37(40)44)27-14-11-17-30(22-27)45-29-15-9-6-10-16-29/h5-20,22,31,34H,4,21,23H2,1-3H3,(H,38,42)(H,39,44)/t31-,34+/m1/s1.

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

(2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 600.72 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 98198181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).