formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide

C21H33N3O5S — CID 171712562

About formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide

formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide (PubChem CID 171712562) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide.

Molecular Properties

• Compound Name: formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide
• PubChem CID: 171712562
• Molecular Formula: C21H33N3O5S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.21
• IUPAC Name: formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide
• SMILES: CSCCN1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)COC(C)C)n1c2cccc1=O.O=CO
• InChI: InChI=1S/C20H31N3O3S.CH2O2/c1-14(2)26-13-19(24)21-10-18-16-9-15(11-22(12-16)7-8-27-3)17-5-4-6-20(25)23(17)18;2-1-3/h4-6,14-16,18H,7-13H2,1-3H3,(H,21,24);1H,(H,2,3)/t15-,16+,18+;/m1./s1
• InChIKey: ZNRREXZGVSHOFC-ILOWUWAQSA-N
• XLogP: 1.41
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide?

The IUPAC name of formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide (CID 171712562) is formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide.

What is the SMILES notation for formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide?

The canonical SMILES for formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide is CSCCN1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)COC(C)C)n1c2cccc1=O.O=CO.

What is the InChIKey of formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide?

The InChIKey is ZNRREXZGVSHOFC-ILOWUWAQSA-N. The full InChI is InChI=1S/C20H31N3O3S.CH2O2/c1-14(2)26-13-19(24)21-10-18-16-9-15(11-22(12-16)7-8-27-3)17-5-4-6-20(25)23(17)18;2-1-3/h4-6,14-16,18H,7-13H2,1-3H3,(H,21,24);1H,(H,2,3)/t15-,16+,18+;/m1./s1.

What are the key properties of formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide?

formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide has a molecular weight of 439.58 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 171712562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).