[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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

C33H31NO5 — CID 7122012

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 7122012) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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: 7122012
• Molecular Formula: C33H31NO5
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.22
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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: Cc1ccc(C)c(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
• InChI: InChI=1S/C33H31NO5/c1-17(2)30(33(38)39-16-25(35)24-15-18(3)13-14-19(24)4)34-31(36)28-26-20-9-5-6-10-21(20)27(29(28)32(34)37)23-12-8-7-11-22(23)26/h5-15,17,26-30H,16H2,1-4H3/t26?,27?,28-,29-,30+/m1/s1
• InChIKey: LIHGUQHVXVXRJZ-PAYUHHOPSA-N
• XLogP: 4.95
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.95
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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 7122012) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 Cc1ccc(C)c(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 LIHGUQHVXVXRJZ-PAYUHHOPSA-N. The full InChI is InChI=1S/C33H31NO5/c1-17(2)30(33(38)39-16-25(35)24-15-18(3)13-14-19(24)4)34-31(36)28-26-20-9-5-6-10-21(20)27(29(28)32(34)37)23-12-8-7-11-22(23)26/h5-15,17,26-30H,16H2,1-4H3/t26?,27?,28-,29-,30+/m1/s1.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 521.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 7122012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).