diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate

C30H31BrN4O8 — CID 92907340

About diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate

diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate (PubChem CID 92907340) has the molecular formula C30H31BrN4O8 and a molecular weight of 655.50 g/mol. Its IUPAC name is diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate
• PubChem CID: 92907340
• Molecular Formula: C30H31BrN4O8
• Molecular Weight: 655.50 g/mol
• Exact Mass: 654.13
• IUPAC Name: diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate
• SMILES: CCOC(=O)C(NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1)C(=O)OCC
• InChI: InChI=1S/C30H31BrN4O8/c1-3-41-29(39)26(30(40)42-4-2)33-27(37)18-8-9-22(20(13-18)32-28(38)23-10-11-24(31)43-23)34-14-17-12-19(16-34)21-6-5-7-25(36)35(21)15-17/h5-11,13,17,19,26H,3-4,12,14-16H2,1-2H3,(H,32,38)(H,33,37)/t17-,19+/m1/s1
• InChIKey: VRVFJQBJBWYMKI-MJGOQNOKSA-N
• XLogP: 3.30
• TPSA: 149.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The IUPAC name of diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate (CID 92907340) is diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate.

What is the SMILES notation for diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The canonical SMILES for diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1)C(=O)OCC.

What is the InChIKey of diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The InChIKey is VRVFJQBJBWYMKI-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H31BrN4O8/c1-3-41-29(39)26(30(40)42-4-2)33-27(37)18-8-9-22(20(13-18)32-28(38)23-10-11-24(31)43-23)34-14-17-12-19(16-34)21-6-5-7-25(36)35(21)15-17/h5-11,13,17,19,26H,3-4,12,14-16H2,1-2H3,(H,32,38)(H,33,37)/t17-,19+/m1/s1.

What are the key properties of diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate has a molecular weight of 655.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[3-[(5-bromofuran-2-carbonyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate is sourced from PubChem (CID 92907340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).