N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide

C35H65N9O13 — CID 159295268

IUPACN-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide
SMILESC=C(NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNO)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C35H65N9O13/c1-29(36-6-7-37-31(45)23-38-32(46)24-39-33(47)25-40-34(48)26-41-49)57-28-30-27-44(43-42-30)8-10-51-12-14-53-16-18-55-20-22-56-21-19-54-17-15-52-13-11-50-9-5-35(2,3)4/h27,36,41,49H,1,5-26,28H2,2-4H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)
InChIKeyDFBKXJDMBLJQPX-UHFFFAOYSA-N
MW819.95 g/mol
LogP-2.15
Rot. Bonds38

About N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide

N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide (PubChem CID 159295268) has the molecular formula C35H65N9O13 and a molecular weight of 819.95 g/mol. Its IUPAC name is N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide
PubChem CID159295268
Molecular FormulaC35H65N9O13
Molecular Weight819.95 g/mol
Exact Mass819.47
IUPAC NameN-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide
SMILESC=C(NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNO)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1
InChIInChI=1S/C35H65N9O13/c1-29(36-6-7-37-31(45)23-38-32(46)24-39-33(47)25-40-34(48)26-41-49)57-28-30-27-44(43-42-30)8-10-51-12-14-53-16-18-55-20-22-56-21-19-54-17-15-52-13-11-50-9-5-35(2,3)4/h27,36,41,49H,1,5-26,28H2,2-4H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)
InChIKeyDFBKXJDMBLJQPX-UHFFFAOYSA-N
XLogP-2.15
TPSA265.24 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.95
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide?
The IUPAC name of N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide (CID 159295268) is N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide.
What is the SMILES notation for N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide?
The canonical SMILES for N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide is C=C(NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNO)OCc1cn(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn1.
What is the InChIKey of N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide?
The InChIKey is DFBKXJDMBLJQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N9O13/c1-29(36-6-7-37-31(45)23-38-32(46)24-39-33(47)25-40-34(48)26-41-49)57-28-30-27-44(43-42-30)8-10-51-12-14-53-16-18-55-20-22-56-21-19-54-17-15-52-13-11-50-9-5-35(2,3)4/h27,36,41,49H,1,5-26,28H2,2-4H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48).
What are the key properties of N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide?
N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide has a molecular weight of 819.95 g/mol, XLogP of -2.15, 38 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[1-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]-2-[[2-[[2-[[2-(hydroxyamino)acetyl]amino]acetyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 159295268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).