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

C30H34N4O4 — CID 93135252

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

(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93135252) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93135252
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@@H](C(=O)N1CCCC1)C(C)C)C2=O
• InChI: InChI=1S/C30H34N4O4/c1-4-15-33-24-19-34(27(20(2)3)29(36)32-16-8-9-17-32)28(35)25(24)26(31-30(33)37)21-11-10-14-23(18-21)38-22-12-6-5-7-13-22/h4-7,10-14,18,20,26-27H,1,8-9,15-17,19H2,2-3H3,(H,31,37)/t26-,27+/m0/s1
• InChIKey: HNTKOCWBZPGSMF-RRPNLBNLSA-N
• XLogP: 4.47
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93135252) is (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@@H](C(=O)N1CCCC1)C(C)C)C2=O.

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

The InChIKey is HNTKOCWBZPGSMF-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-4-15-33-24-19-34(27(20(2)3)29(36)32-16-8-9-17-32)28(35)25(24)26(31-30(33)37)21-11-10-14-23(18-21)38-22-12-6-5-7-13-22/h4-7,10-14,18,20,26-27H,1,8-9,15-17,19H2,2-3H3,(H,31,37)/t26-,27+/m0/s1.

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

(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 514.63 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93135252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).