3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid

C23H30BrN3O5 — CID 86768976

About 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid

3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid (PubChem CID 86768976) has the molecular formula C23H30BrN3O5 and a molecular weight of 508.41 g/mol. Its IUPAC name is 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid
• PubChem CID: 86768976
• Molecular Formula: C23H30BrN3O5
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.14
• IUPAC Name: 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid
• SMILES: CN(CCC(=O)O)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(Br)cc1CNCC2=O
• InChI: InChI=1S/C23H30BrN3O5/c1-26(8-7-23(30)31)21(28)12-16-6-9-27-15-17(16)3-2-10-32-20-5-4-19(24)11-18(20)13-25-14-22(27)29/h2-5,11,16-17,25H,6-10,12-15H2,1H3,(H,30,31)/b3-2-/t16-,17-/m0/s1
• InChIKey: BSFKENYUDMTIRA-MQTUYHIVSA-N
• XLogP: 2.28
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid (CID 86768976) is 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(Br)cc1CNCC2=O.

What is the InChIKey of 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid?

The InChIKey is BSFKENYUDMTIRA-MQTUYHIVSA-N. The full InChI is InChI=1S/C23H30BrN3O5/c1-26(8-7-23(30)31)21(28)12-16-6-9-27-15-17(16)3-2-10-32-20-5-4-19(24)11-18(20)13-25-14-22(27)29/h2-5,11,16-17,25H,6-10,12-15H2,1H3,(H,30,31)/b3-2-/t16-,17-/m0/s1.

What are the key properties of 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid?

3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid has a molecular weight of 508.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 86768976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).