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

C33H36N4O3 — CID 98259996

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

(2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 98259996) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 98259996
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1)C2=O
• InChI: InChI=1S/C33H36N4O3/c1-6-36-28-19-37(32(39)29(28)30(35-33(36)40)26-15-12-20(2)16-23(26)5)27(18-24-10-8-7-9-11-24)31(38)34-25-14-13-21(3)22(4)17-25/h7-17,27,30H,6,18-19H2,1-5H3,(H,34,38)(H,35,40)/t27-,30+/m0/s1
• InChIKey: BSWNOOXYXFVFTM-BHBYDHKZSA-N
• XLogP: 5.35
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 98259996) is (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is CCN1C(=O)N[C@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1)C2=O.

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

The InChIKey is BSWNOOXYXFVFTM-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-6-36-28-19-37(32(39)29(28)30(35-33(36)40)26-15-12-20(2)16-23(26)5)27(18-24-10-8-7-9-11-24)31(38)34-25-14-13-21(3)22(4)17-25/h7-17,27,30H,6,18-19H2,1-5H3,(H,34,38)(H,35,40)/t27-,30+/m0/s1.

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

(2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 536.68 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,4-dimethylphenyl)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 98259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).