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

C25H27N5O7 — CID 125429058

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

(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 125429058) has the molecular formula C25H27N5O7 and a molecular weight of 509.52 g/mol. Its IUPAC name is (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 125429058
• Molecular Formula: C25H27N5O7
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.19
• IUPAC Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C25H27N5O7/c1-37-18-4-2-15(3-5-18)8-9-28-23(32)19(26-25(28)34)11-22(31)27-12-16-10-17(14-27)20-6-7-21(30(35)36)24(33)29(20)13-16/h2-7,16-17,19H,8-14H2,1H3,(H,26,34)/t16-,17+,19+/m1/s1
• InChIKey: JHFBOLWZWNTABW-AOIWGVFYSA-N
• XLogP: 1.26
• TPSA: 144.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 125429058) is (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione is COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1.

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

The InChIKey is JHFBOLWZWNTABW-AOIWGVFYSA-N. The full InChI is InChI=1S/C25H27N5O7/c1-37-18-4-2-15(3-5-18)8-9-28-23(32)19(26-25(28)34)11-22(31)27-12-16-10-17(14-27)20-6-7-21(30(35)36)24(33)29(20)13-16/h2-7,16-17,19H,8-14H2,1H3,(H,26,34)/t16-,17+,19+/m1/s1.

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

(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 509.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 125429058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).