N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide

C38H68N8O15S2Si2 — CID 91123085

About N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide

N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide (PubChem CID 91123085) has the molecular formula C38H68N8O15S2Si2 and a molecular weight of 997.31 g/mol. Its IUPAC name is N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide
• PubChem CID: 91123085
• Molecular Formula: C38H68N8O15S2Si2
• Molecular Weight: 997.31 g/mol
• Exact Mass: 996.38
• IUPAC Name: N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide
• SMILES: COCOCC(NC(=O)CC[Si](C)(C)OCCOO[Si](C)(C)CCC(=O)NC(COC)C(=O)NOCCNC(=O)CCCC(N)=O)C(=O)NOCCNC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C38H68N8O15S2Si2/c1-54-26-29(37(52)45-57-19-17-40-32(48)11-9-10-31(39)47)43-35(51)15-25-65(5,6)61-59-21-22-60-64(3,4)24-14-34(50)44-30(27-56-28-55-2)38(53)46-58-20-18-41-33(49)13-23-62-63-36-12-7-8-16-42-36/h7-8,12,16,29-30H,9-11,13-15,17-28H2,1-6H3,(H2,39,47)(H,40,48)(H,41,49)(H,43,51)(H,44,50)(H,45,52)(H,46,53)
• InChIKey: NZCWIFWEFTZEOR-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 304.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.31
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide?

The IUPAC name of N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide (CID 91123085) is N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide.

What is the SMILES notation for N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide?

The canonical SMILES for N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide is COCOCC(NC(=O)CC[Si](C)(C)OCCOO[Si](C)(C)CCC(=O)NC(COC)C(=O)NOCCNC(=O)CCCC(N)=O)C(=O)NOCCNC(=O)CCSSc1ccccn1.

What is the InChIKey of N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide?

The InChIKey is NZCWIFWEFTZEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N8O15S2Si2/c1-54-26-29(37(52)45-57-19-17-40-32(48)11-9-10-31(39)47)43-35(51)15-25-65(5,6)61-59-21-22-60-64(3,4)24-14-34(50)44-30(27-56-28-55-2)38(53)46-58-20-18-41-33(49)13-23-62-63-36-12-7-8-16-42-36/h7-8,12,16,29-30H,9-11,13-15,17-28H2,1-6H3,(H2,39,47)(H,40,48)(H,41,49)(H,43,51)(H,44,50)(H,45,52)(H,46,53).

What are the key properties of N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide?

N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide has a molecular weight of 997.31 g/mol, XLogP of 0.59, 39 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[3-methoxy-2-[3-[2-[[3-[[3-(methoxymethoxy)-1-oxo-1-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxyamino]propan-2-yl]amino]-3-oxopropyl]-dimethylsilyl]oxyethylperoxy-dimethylsilyl]propanoylamino]propanoyl]amino]oxyethyl]pentanediamide is sourced from PubChem (CID 91123085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).