(3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid

C25H39N3O5 — CID 118258831

About (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid

(3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid (PubChem CID 118258831) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid.

Molecular Properties

• Compound Name: (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid
• PubChem CID: 118258831
• Molecular Formula: C25H39N3O5
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.29
• IUPAC Name: (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid
• SMILES: CC1(C(=O)O)C/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C25H39N3O5/c1-25(24(32)33)14-8-5-3-2-4-7-12-19(18-21(29)27-15-9-6-10-16-27)23(31)28-17-11-13-20(28)22(30)26-25/h5,8,19-20H,2-4,6-7,9-18H2,1H3,(H,26,30)(H,32,33)/b8-5-/t19-,20+,25?/m1/s1
• InChIKey: ABEGBTKQLQQXGW-OFVGYMFOSA-N
• XLogP: 2.87
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The IUPAC name of (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid (CID 118258831) is (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid.

What is the SMILES notation for (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The canonical SMILES for (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid is CC1(C(=O)O)C/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The InChIKey is ABEGBTKQLQQXGW-OFVGYMFOSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-25(24(32)33)14-8-5-3-2-4-7-12-19(18-21(29)27-15-9-6-10-16-27)23(31)28-17-11-13-20(28)22(30)26-25/h5,8,19-20H,2-4,6-7,9-18H2,1H3,(H,26,30)(H,32,33)/b8-5-/t19-,20+,25?/m1/s1.

What are the key properties of (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

(3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid has a molecular weight of 461.60 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9Z,15S)-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid is sourced from PubChem (CID 118258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).