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-tritiooxypropanoic acid

C28H49N5O11S2Si2 — CID 59906830

IUPAC2-[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-tritiooxypropanoic acid
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)O
InChIInChI=1S/C28H49N5O11S2Si2/c1-47(2,43-14-15-44-48(3,4)18-10-25(38)32-22(20-35)28(40)41)17-9-24(37)31-21(19-34)27(39)33-42-13-12-29-23(36)8-16-45-46-26-7-5-6-11-30-26/h5-7,11,21-22,34-35H,8-10,12-20H2,1-4H3,(H,29,36)(H,31,37)(H,32,38)(H,33,39)(H,40,41)/i35T
InChIKeyDUJJPUDXHRSIGK-BSGGQKTOSA-N
MW754.04 g/mol
LogP0.64
Rot. Bonds27

About 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-tritiooxypropanoic acid

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-tritiooxypropanoic acid (PubChem CID 59906830) has the molecular formula C28H49N5O11S2Si2 and a molecular weight of 754.04 g/mol. Its IUPAC name is 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-tritiooxypropanoic acid.

Molecular Properties

Compound Name2-[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-tritiooxypropanoic acid
PubChem CID59906830
Molecular FormulaC28H49N5O11S2Si2
Molecular Weight754.04 g/mol
Exact Mass753.25
IUPAC Name2-[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-tritiooxypropanoic acid
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)O
InChIInChI=1S/C28H49N5O11S2Si2/c1-47(2,43-14-15-44-48(3,4)18-10-25(38)32-22(20-35)28(40)41)17-9-24(37)31-21(19-34)27(39)33-42-13-12-29-23(36)8-16-45-46-26-7-5-6-11-30-26/h5-7,11,21-22,34-35H,8-10,12-20H2,1-4H3,(H,29,36)(H,31,37)(H,32,38)(H,33,39)(H,40,41)/i35T
InChIKeyDUJJPUDXHRSIGK-BSGGQKTOSA-N
XLogP0.64
TPSA234.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.04
LogP ≤ 50.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 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-tritiooxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-tritiooxypropanoic acid?
The IUPAC name of 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-tritiooxypropanoic acid (CID 59906830) is 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-tritiooxypropanoic acid.
What is the SMILES notation for 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-tritiooxypropanoic acid?
The canonical SMILES for 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-tritiooxypropanoic acid is [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(CO)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)O.
What is the InChIKey of 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-tritiooxypropanoic acid?
The InChIKey is DUJJPUDXHRSIGK-BSGGQKTOSA-N. The full InChI is InChI=1S/C28H49N5O11S2Si2/c1-47(2,43-14-15-44-48(3,4)18-10-25(38)32-22(20-35)28(40)41)17-9-24(37)31-21(19-34)27(39)33-42-13-12-29-23(36)8-16-45-46-26-7-5-6-11-30-26/h5-7,11,21-22,34-35H,8-10,12-20H2,1-4H3,(H,29,36)(H,31,37)(H,32,38)(H,33,39)(H,40,41)/i35T.
What are the key properties of 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-tritiooxypropanoic acid?
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-tritiooxypropanoic acid has a molecular weight of 754.04 g/mol, XLogP of 0.64, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-tritiooxypropanoic acid is sourced from PubChem (CID 59906830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).