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-phenylpropan-2-yl]propanamide

C33H41N3O4 — CID 110070386

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-phenylpropan-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-phenylpropan-2-yl]propanamide (PubChem CID 110070386) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 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-phenylpropan-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-phenylpropan-2-yl]propanamide
• PubChem CID: 110070386
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• 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-phenylpropan-2-yl]propanamide
• SMILES: O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N[C@H](CO)Cc3ccccc3)ccc2OCCCCCN1
• InChI: InChI=1S/C33H41N3O4/c37-25-30(21-26-10-4-1-5-11-26)35-32(38)17-15-27-14-16-31-29(20-27)23-36(22-28-12-6-2-7-13-28)24-33(39)34-18-8-3-9-19-40-31/h1-2,4-7,10-14,16,20,30,37H,3,8-9,15,17-19,21-25H2,(H,34,39)(H,35,38)/t30-/m0/s1
• InChIKey: JSVRJVMQBOWXSF-PMERELPUSA-N
• XLogP: 4.02
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.02
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-phenylpropan-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-phenylpropan-2-yl]propanamide (CID 110070386) 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-phenylpropan-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-phenylpropan-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-phenylpropan-2-yl]propanamide is O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N[C@H](CO)Cc3ccccc3)ccc2OCCCCCN1.

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-phenylpropan-2-yl]propanamide?

The InChIKey is JSVRJVMQBOWXSF-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N3O4/c37-25-30(21-26-10-4-1-5-11-26)35-32(38)17-15-27-14-16-31-29(20-27)23-36(22-28-12-6-2-7-13-28)24-33(39)34-18-8-3-9-19-40-31/h1-2,4-7,10-14,16,20,30,37H,3,8-9,15,17-19,21-25H2,(H,34,39)(H,35,38)/t30-/m0/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-phenylpropan-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-phenylpropan-2-yl]propanamide has a molecular weight of 543.71 g/mol, XLogP of 4.02, 9 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-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 110070386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).