(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione

C26H30N4O5 — CID 75492406

About (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione

(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (PubChem CID 75492406) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 75492406
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C26H30N4O5/c1-35-20-7-5-17(6-8-20)11-12-29-25(33)21(27-26(29)34)9-10-23(31)28-14-18-13-19(16-28)22-3-2-4-24(32)30(22)15-18/h2-8,18-19,21H,9-16H2,1H3,(H,27,34)/t18-,19+,21+/m1/s1
• InChIKey: ZKFZEZFLRUPBHV-DYXWJJEUSA-N
• XLogP: 1.75
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione (CID 75492406) is (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione is COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1.

What is the InChIKey of (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

The InChIKey is ZKFZEZFLRUPBHV-DYXWJJEUSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-35-20-7-5-17(6-8-20)11-12-29-25(33)21(27-26(29)34)9-10-23(31)28-14-18-13-19(16-28)22-3-2-4-24(32)30(22)15-18/h2-8,18-19,21H,9-16H2,1H3,(H,27,34)/t18-,19+,21+/m1/s1.

What are the key properties of (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione?

(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 478.55 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75492406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).