N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide

C32H45N3O5S — CID 175656338

About N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide (PubChem CID 175656338) has the molecular formula C32H45N3O5S and a molecular weight of 583.80 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide
• PubChem CID: 175656338
• Molecular Formula: C32H45N3O5S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide
• SMILES: CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N(CCc3ccccc3)C3CCS(=O)(=O)C3)cc2C1
• InChI: InChI=1S/C32H45N3O5S/c1-25(2)34-22-28-21-27(11-13-30(28)40-19-8-4-7-17-33-31(36)23-34)12-14-32(37)35(29-16-20-41(38,39)24-29)18-15-26-9-5-3-6-10-26/h3,5-6,9-11,13,21,25,29H,4,7-8,12,14-20,22-24H2,1-2H3,(H,33,36)
• InChIKey: XPNCVSOHBLMHDQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide (CID 175656338) is N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide is CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N(CCc3ccccc3)C3CCS(=O)(=O)C3)cc2C1.

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

The InChIKey is XPNCVSOHBLMHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5S/c1-25(2)34-22-28-21-27(11-13-30(28)40-19-8-4-7-17-33-31(36)23-34)12-14-32(37)35(29-16-20-41(38,39)24-29)18-15-26-9-5-3-6-10-26/h3,5-6,9-11,13,21,25,29H,4,7-8,12,14-20,22-24H2,1-2H3,(H,33,36).

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

N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 583.80 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 175656338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).