[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate

C31H26BrNO5 — CID 11880923

About [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate

[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate (PubChem CID 11880923) has the molecular formula C31H26BrNO5 and a molecular weight of 572.46 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate
• PubChem CID: 11880923
• Molecular Formula: C31H26BrNO5
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.10
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate
• SMILES: CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C31H26BrNO5/c1-16(2)28(31(37)38-15-23(34)17-11-13-18(32)14-12-17)33-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(33)36)22-10-6-5-9-21(22)24/h3-14,16,24-28H,15H2,1-2H3/t24?,25?,26-,27-,28+/m0/s1
• InChIKey: PBOQVJKUYRTHOG-PCLDUBMHSA-N
• XLogP: 5.09
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate (CID 11880923) is [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate?

The InChIKey is PBOQVJKUYRTHOG-PCLDUBMHSA-N. The full InChI is InChI=1S/C31H26BrNO5/c1-16(2)28(31(37)38-15-23(34)17-11-13-18(32)14-12-17)33-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(33)36)22-10-6-5-9-21(22)24/h3-14,16,24-28H,15H2,1-2H3/t24?,25?,26-,27-,28+/m0/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate?

[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate has a molecular weight of 572.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-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-methylbutanoate is sourced from PubChem (CID 11880923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).