3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide

C29H41N3O4 — CID 110070387

About 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide (PubChem CID 110070387) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
• PubChem CID: 110070387
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
• SMILES: CC(C)[C@@H](CO)NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2
• InChI: InChI=1S/C29H41N3O4/c1-22(2)26(21-33)31-28(34)14-12-23-11-13-27-25(17-23)19-32(18-24-9-5-3-6-10-24)20-29(35)30-15-7-4-8-16-36-27/h3,5-6,9-11,13,17,22,26,33H,4,7-8,12,14-16,18-21H2,1-2H3,(H,30,35)(H,31,34)/t26-/m1/s1
• InChIKey: SKWBBWIIVUSPHP-AREMUKBSSA-N
• XLogP: 3.43
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide?

The IUPAC name of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide (CID 110070387) is 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide.

What is the SMILES notation for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide?

The canonical SMILES for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide is CC(C)[C@@H](CO)NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2.

What is the InChIKey of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide?

The InChIKey is SKWBBWIIVUSPHP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-22(2)26(21-33)31-28(34)14-12-23-11-13-27-25(17-23)19-32(18-24-9-5-3-6-10-24)20-29(35)30-15-7-4-8-16-36-27/h3,5-6,9-11,13,17,22,26,33H,4,7-8,12,14-16,18-21H2,1-2H3,(H,30,35)(H,31,34)/t26-/m1/s1.

What are the key properties of 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide?

3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide has a molecular weight of 495.66 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide is sourced from PubChem (CID 110070387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).