methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate

C29H51N5O11S2Si2 — CID 59906827

IUPACmethyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)OC
InChIInChI=1S/C29H51N5O11S2Si2/c1-42-29(41)23(21-36)33-26(39)11-19-49(4,5)45-16-15-44-48(2,3)18-10-25(38)32-22(20-35)28(40)34-43-14-13-30-24(37)9-17-46-47-27-8-6-7-12-31-27/h6-8,12,22-23,35-36H,9-11,13-21H2,1-5H3,(H,30,37)(H,32,38)(H,33,39)(H,34,40)/i36T
InChIKeyWAUWCCQCJIYVOT-OQBXRZQMSA-N
MW768.07 g/mol
LogP0.73
Rot. Bonds27

About methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate

methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate (PubChem CID 59906827) has the molecular formula C29H51N5O11S2Si2 and a molecular weight of 768.07 g/mol. Its IUPAC name is methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate
PubChem CID59906827
Molecular FormulaC29H51N5O11S2Si2
Molecular Weight768.07 g/mol
Exact Mass767.26
IUPAC Namemethyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)OC
InChIInChI=1S/C29H51N5O11S2Si2/c1-42-29(41)23(21-36)33-26(39)11-19-49(4,5)45-16-15-44-48(2,3)18-10-25(38)32-22(20-35)28(40)34-43-14-13-30-24(37)9-17-46-47-27-8-6-7-12-31-27/h6-8,12,22-23,35-36H,9-11,13-21H2,1-5H3,(H,30,37)(H,32,38)(H,33,39)(H,34,40)/i36T
InChIKeyWAUWCCQCJIYVOT-OQBXRZQMSA-N
XLogP0.73
TPSA223.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.07
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate?
The IUPAC name of methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate (CID 59906827) is methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate.
What is the SMILES notation for methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate?
The canonical SMILES for methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate is [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)OC.
What is the InChIKey of methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate?
The InChIKey is WAUWCCQCJIYVOT-OQBXRZQMSA-N. The full InChI is InChI=1S/C29H51N5O11S2Si2/c1-42-29(41)23(21-36)33-26(39)11-19-49(4,5)45-16-15-44-48(2,3)18-10-25(38)32-22(20-35)28(40)34-43-14-13-30-24(37)9-17-46-47-27-8-6-7-12-31-27/h6-8,12,22-23,35-36H,9-11,13-21H2,1-5H3,(H,30,37)(H,32,38)(H,33,39)(H,34,40)/i36T.
What are the key properties of methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate?
methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate has a molecular weight of 768.07 g/mol, XLogP of 0.73, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[3-[[3-hydroxy-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethoxy-dimethylsilyl]propanoylamino]-3-tritiooxypropanoate is sourced from PubChem (CID 59906827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).