2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid

C30H53N5O12S2Si2 — CID 59906831

About 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid

2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid (PubChem CID 59906831) has the molecular formula C30H53N5O12S2Si2 and a molecular weight of 798.09 g/mol. Its IUPAC name is 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid
• PubChem CID: 59906831
• Molecular Formula: C30H53N5O12S2Si2
• Molecular Weight: 798.09 g/mol
• Exact Mass: 797.28
• IUPAC Name: 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid
• SMILES: [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)O
• InChI: InChI=1S/C30H53N5O12S2Si2/c1-43-22-44-21-24(29(40)35-45-14-13-31-25(37)9-17-48-49-28-8-6-7-12-32-28)34-27(39)11-19-51(4,5)47-16-15-46-50(2,3)18-10-26(38)33-23(20-36)30(41)42/h6-8,12,23-24,36H,9-11,13-22H2,1-5H3,(H,31,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42)/i36T
• InChIKey: RWYYBOUDNALEFR-OQBXRZQMSA-N
• XLogP: 1.27
• TPSA: 232.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.09
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid?

The IUPAC name of 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid (CID 59906831) is 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid.

What is the SMILES notation for 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid?

The canonical SMILES for 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid is [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)O.

What is the InChIKey of 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid?

The InChIKey is RWYYBOUDNALEFR-OQBXRZQMSA-N. The full InChI is InChI=1S/C30H53N5O12S2Si2/c1-43-22-44-21-24(29(40)35-45-14-13-31-25(37)9-17-48-49-28-8-6-7-12-32-28)34-27(39)11-19-51(4,5)47-16-15-46-50(2,3)18-10-26(38)33-23(20-36)30(41)42/h6-8,12,23-24,36H,9-11,13-22H2,1-5H3,(H,31,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42)/i36T.

What are the key properties of 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid?

2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid has a molecular weight of 798.09 g/mol, XLogP of 1.27, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoic acid is sourced from PubChem (CID 59906831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).