tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate

C35H55N3O13 — CID 158915636

IUPACtert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C35H55N3O13/c1-35(2,3)51-32(41)27-36-31(40)10-12-44-14-16-46-18-20-48-22-24-50-26-25-49-23-21-47-19-17-45-15-13-43-11-6-9-30(39)33-34(42)38-29-8-5-4-7-28(29)37-33/h4-5,7-8H,6,9-27H2,1-3H3,(H,36,40)(H,38,42)
InChIKeyCJUREFVDIFLLDC-UHFFFAOYSA-N
MW725.83 g/mol
LogP1.87
Rot. Bonds31

About tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate

tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate (PubChem CID 158915636) has the molecular formula C35H55N3O13 and a molecular weight of 725.83 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate
PubChem CID158915636
Molecular FormulaC35H55N3O13
Molecular Weight725.83 g/mol
Exact Mass725.37
IUPAC Nametert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C35H55N3O13/c1-35(2,3)51-32(41)27-36-31(40)10-12-44-14-16-46-18-20-48-22-24-50-26-25-49-23-21-47-19-17-45-15-13-43-11-6-9-30(39)33-34(42)38-29-8-5-4-7-28(29)37-33/h4-5,7-8H,6,9-27H2,1-3H3,(H,36,40)(H,38,42)
InChIKeyCJUREFVDIFLLDC-UHFFFAOYSA-N
XLogP1.87
TPSA192.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.83
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate with MolForge

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Related Compounds

N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 56714407
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
3-(1H-benzimidazol-2-yl)-N-(3-phenylmethoxypropyl)propanamide
CID 18145899
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945
N-(1H-benzimidazol-2-yl)-3-ethoxypropanamide
CID 63184543
2-methyl-4-[1-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]propan-2-yloxy]butanoic acid
CID 67149616
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 60565943
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172764
3-(1H-benzimidazol-2-yl)-N-(3-phenoxypropyl)propanamide
CID 42123055
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1H-benzimidazole
CID 66737942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate (CID 158915636) is tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate is CC(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate?
The InChIKey is CJUREFVDIFLLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O13/c1-35(2,3)51-32(41)27-36-31(40)10-12-44-14-16-46-18-20-48-22-24-50-26-25-49-23-21-47-19-17-45-15-13-43-11-6-9-30(39)33-34(42)38-29-8-5-4-7-28(29)37-33/h4-5,7-8H,6,9-27H2,1-3H3,(H,36,40)(H,38,42).
What are the key properties of tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate?
tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate has a molecular weight of 725.83 g/mol, XLogP of 1.87, 31 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(3-oxo-4H-quinoxalin-2-yl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate is sourced from PubChem (CID 158915636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).