propan-2-yl 3-[(15R,19R)-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]benzoate

C28H21Br2NO4 — CID 98161531

About propan-2-yl 3-[(15R,19R)-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]benzoate

propan-2-yl 3-[(15R,19R)-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]benzoate (PubChem CID 98161531) has the molecular formula C28H21Br2NO4 and a molecular weight of 595.29 g/mol. Its IUPAC name is propan-2-yl 3-[(15R,19R)-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]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(15R,19R)-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]benzoate
• PubChem CID: 98161531
• Molecular Formula: C28H21Br2NO4
• Molecular Weight: 595.29 g/mol
• Exact Mass: 592.98
• IUPAC Name: propan-2-yl 3-[(15R,19R)-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]benzoate
• SMILES: CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1
• InChI: InChI=1S/C28H21Br2NO4/c1-15(2)35-26(34)16-8-7-9-17(14-16)31-24(32)22-23(25(31)33)28(30)19-11-4-3-10-18(19)27(22,29)20-12-5-6-13-21(20)28/h3-15,22-23H,1-2H3/t22-,23-,27?,28?/m1/s1
• InChIKey: ILTPAJLQMCBQQA-CLOGCQCWSA-N
• XLogP: 5.66
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.29
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(15R,19R)-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]benzoate?

The IUPAC name of propan-2-yl 3-[(15R,19R)-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]benzoate (CID 98161531) is propan-2-yl 3-[(15R,19R)-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]benzoate.

What is the SMILES notation for propan-2-yl 3-[(15R,19R)-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]benzoate?

The canonical SMILES for propan-2-yl 3-[(15R,19R)-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]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1.

What is the InChIKey of propan-2-yl 3-[(15R,19R)-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]benzoate?

The InChIKey is ILTPAJLQMCBQQA-CLOGCQCWSA-N. The full InChI is InChI=1S/C28H21Br2NO4/c1-15(2)35-26(34)16-8-7-9-17(14-16)31-24(32)22-23(25(31)33)28(30)19-11-4-3-10-18(19)27(22,29)20-12-5-6-13-21(20)28/h3-15,22-23H,1-2H3/t22-,23-,27?,28?/m1/s1.

What are the key properties of propan-2-yl 3-[(15R,19R)-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]benzoate?

propan-2-yl 3-[(15R,19R)-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]benzoate has a molecular weight of 595.29 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(15R,19R)-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]benzoate is sourced from PubChem (CID 98161531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).