N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide

C37H66N8O14S2Si2 — CID 158332604

IUPACN'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC(N)=O
InChIInChI=1S/C37H66N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,46H,8-10,12-14,16-27H2,1-5H3,(H2,38,47)(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T
InChIKeyIRBROBSNIUZXEX-RVEAUIRUSA-N
MW969.29 g/mol
LogP0.00
Rot. Bonds38

About N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide

N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide (PubChem CID 158332604) has the molecular formula C37H66N8O14S2Si2 and a molecular weight of 969.29 g/mol. Its IUPAC name is N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide.

Molecular Properties

Compound NameN'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide
PubChem CID158332604
Molecular FormulaC37H66N8O14S2Si2
Molecular Weight969.29 g/mol
Exact Mass968.38
IUPAC NameN'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC(N)=O
InChIInChI=1S/C37H66N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,46H,8-10,12-14,16-27H2,1-5H3,(H2,38,47)(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T
InChIKeyIRBROBSNIUZXEX-RVEAUIRUSA-N
XLogP0.00
TPSA306.19 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.29
LogP ≤ 50.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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'}

Analyze N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide?
The IUPAC name of N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide (CID 158332604) is N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide.
What is the SMILES notation for N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide?
The canonical SMILES for N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide is [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC(N)=O.
What is the InChIKey of N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide?
The InChIKey is IRBROBSNIUZXEX-RVEAUIRUSA-N. The full InChI is InChI=1S/C37H66N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,46H,8-10,12-14,16-27H2,1-5H3,(H2,38,47)(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T.
What are the key properties of N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide?
N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide has a molecular weight of 969.29 g/mol, XLogP of 0.00, 38 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[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-tritiooxypropanoyl]amino]oxyethyl]pentanediamide is sourced from PubChem (CID 158332604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).