[4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate

C38H29Br2NO7 — CID 19645758

About [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate

[4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate (PubChem CID 19645758) has the molecular formula C38H29Br2NO7 and a molecular weight of 771.46 g/mol. Its IUPAC name is [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate
• PubChem CID: 19645758
• Molecular Formula: C38H29Br2NO7
• Molecular Weight: 771.46 g/mol
• Exact Mass: 769.03
• IUPAC Name: [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate
• SMILES: CC(C)[C@@H](C(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
• InChI: InChI=1S/C38H29Br2NO7/c1-21(2)32(36(46)47-20-29(42)22-16-18-24(19-17-22)48-35(45)23-10-4-3-5-11-23)41-33(43)30-31(34(41)44)38(40)26-13-7-6-12-25(26)37(30,39)27-14-8-9-15-28(27)38/h3-19,21,30-32H,20H2,1-2H3/t30?,31?,32-,37?,38?/m0/s1
• InChIKey: IFZHZEDAVZIQIZ-ZNEMWWMHSA-N
• XLogP: 6.56
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.46
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate?

The IUPAC name of [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate (CID 19645758) is [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate?

The canonical SMILES for [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate is CC(C)[C@@H](C(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.

What is the InChIKey of [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate?

The InChIKey is IFZHZEDAVZIQIZ-ZNEMWWMHSA-N. The full InChI is InChI=1S/C38H29Br2NO7/c1-21(2)32(36(46)47-20-29(42)22-16-18-24(19-17-22)48-35(45)23-10-4-3-5-11-23)41-33(43)30-31(34(41)44)38(40)26-13-7-6-12-25(26)37(30,39)27-14-8-9-15-28(27)38/h3-19,21,30-32H,20H2,1-2H3/t30?,31?,32-,37?,38?/m0/s1.

What are the key properties of [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate?

[4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate has a molecular weight of 771.46 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19645758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).