[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate

C34H40N2O7 — CID 40735704

About [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate (PubChem CID 40735704) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate.

Molecular Properties

• Compound Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
• PubChem CID: 40735704
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
• SMILES: Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C
• InChI: InChI=1S/C34H40N2O7/c1-17-6-7-19(13-18(17)2)25(37)16-43-34(42)24(36-32(40)28-22-10-11-23(15-22)29(28)33(36)41)5-3-4-12-35-30(38)26-20-8-9-21(14-20)27(26)31(35)39/h6-7,13,20-24,26-29H,3-5,8-12,14-16H2,1-2H3/t20-,21+,22-,23+,24-,26-,27+,28-,29+/m0/s1
• InChIKey: SIGCCNLIDDQUSM-MFJRFUGFSA-N
• XLogP: 3.63
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.63
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate (CID 40735704) is [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate.

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

The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate is Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C.

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

The InChIKey is SIGCCNLIDDQUSM-MFJRFUGFSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-17-6-7-19(13-18(17)2)25(37)16-43-34(42)24(36-32(40)28-22-10-11-23(15-22)29(28)33(36)41)5-3-4-12-35-30(38)26-20-8-9-21(14-20)27(26)31(35)39/h6-7,13,20-24,26-29H,3-5,8-12,14-16H2,1-2H3/t20-,21+,22-,23+,24-,26-,27+,28-,29+/m0/s1.

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

[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate has a molecular weight of 588.70 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate is sourced from PubChem (CID 40735704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).