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;tritiomethane

C30H55N5O11S2Si2 — CID 158538350

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;tritiomethane
SMILES[3H]C.[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.CH4/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);1H4/i36T;1T
InChIKeyHOFFUUXPAHAATL-LVSZOLGOSA-N
MW786.12 g/mol
LogP1.36
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;tritiomethane

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;tritiomethane (PubChem CID 158538350) has the molecular formula C30H55N5O11S2Si2 and a molecular weight of 786.12 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;tritiomethane.

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;tritiomethane
PubChem CID158538350
Molecular FormulaC30H55N5O11S2Si2
Molecular Weight786.12 g/mol
Exact Mass785.30
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;tritiomethane
SMILES[3H]C.[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.CH4/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);1H4/i36T;1T
InChIKeyHOFFUUXPAHAATL-LVSZOLGOSA-N
XLogP1.36
TPSA223.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.12
LogP ≤ 51.36
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;tritiomethane 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;tritiomethane?
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;tritiomethane (CID 158538350) 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;tritiomethane.
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;tritiomethane?
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;tritiomethane is [3H]C.[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;tritiomethane?
The InChIKey is HOFFUUXPAHAATL-LVSZOLGOSA-N. The full InChI is InChI=1S/C29H51N5O11S2Si2.CH4/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);1H4/i36T;1T.
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;tritiomethane?
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;tritiomethane has a molecular weight of 786.12 g/mol, XLogP of 1.36, 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;tritiomethane is sourced from PubChem (CID 158538350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).