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

C33H36N4O4 — CID 98292687

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

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 98292687) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 98292687
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N(C)C(C)C)C2=O
• InChI: InChI=1S/C33H36N4O4/c1-5-36-28-21-37(27(31(38)35(4)22(2)3)19-23-13-8-6-9-14-23)32(39)29(28)30(34-33(36)40)24-15-12-18-26(20-24)41-25-16-10-7-11-17-25/h6-18,20,22,27,30H,5,19,21H2,1-4H3,(H,34,40)/t27-,30+/m1/s1
• InChIKey: QQKBDPJVLRPQCH-OFSOJUDTSA-N
• XLogP: 5.14
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide (CID 98292687) is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide is CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N(C)C(C)C)C2=O.

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

The InChIKey is QQKBDPJVLRPQCH-OFSOJUDTSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-5-36-28-21-37(27(31(38)35(4)22(2)3)19-23-13-8-6-9-14-23)32(39)29(28)30(34-33(36)40)24-15-12-18-26(20-24)41-25-16-10-7-11-17-25/h6-18,20,22,27,30H,5,19,21H2,1-4H3,(H,34,40)/t27-,30+/m1/s1.

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

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 552.68 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 98292687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).