[2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate

C32H31BrN2O7 — CID 99656564

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (PubChem CID 99656564) has the molecular formula C32H31BrN2O7 and a molecular weight of 635.51 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
• PubChem CID: 99656564
• Molecular Formula: C32H31BrN2O7
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.13
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
• SMILES: O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1
• InChI: InChI=1S/C32H31BrN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h4-11,17-20,22,24-27H,1-3,12-15H2/t17-,18-,19-,20-,22-,24-,25+,26-,27+/m0/s1
• InChIKey: CCZSKNBYGOHVBM-ZGKAAOAQSA-N
• XLogP: 3.33
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate (CID 99656564) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?

The InChIKey is CCZSKNBYGOHVBM-ZGKAAOAQSA-N. The full InChI is InChI=1S/C32H31BrN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h4-11,17-20,22,24-27H,1-3,12-15H2/t17-,18-,19-,20-,22-,24-,25+,26-,27+/m0/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate?

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate has a molecular weight of 635.51 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate is sourced from PubChem (CID 99656564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).