(4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C28H29ClN4O3 — CID 93135189

About (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135189) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93135189
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N1CCCC1)C2=O
• InChI: InChI=1S/C28H29ClN4O3/c1-2-14-32-23-18-33(22(17-19-8-4-3-5-9-19)26(34)31-15-6-7-16-31)27(35)24(23)25(30-28(32)36)20-10-12-21(29)13-11-20/h2-5,8-13,22,25H,1,6-7,14-18H2,(H,30,36)/t22-,25+/m1/s1
• InChIKey: JMALVRSVNUPOKO-RDGATRHJSA-N
• XLogP: 3.92
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135189) is (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)N1CCCC1)C2=O.

What is the InChIKey of (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is JMALVRSVNUPOKO-RDGATRHJSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-2-14-32-23-18-33(22(17-19-8-4-3-5-9-19)26(34)31-15-6-7-16-31)27(35)24(23)25(30-28(32)36)20-10-12-21(29)13-11-20/h2-5,8-13,22,25H,1,6-7,14-18H2,(H,30,36)/t22-,25+/m1/s1.

What are the key properties of (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 505.02 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93135189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).