tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate

C42H69N3O15 — CID 57103307

IUPACtert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)c1cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H69N3O15/c1-40(2,3)58-34(46)10-16-52-22-25-55-19-13-43-37(49)31-28-32(38(50)44-14-20-56-26-23-53-17-11-35(47)59-41(4,5)6)30-33(29-31)39(51)45-15-21-57-27-24-54-18-12-36(48)60-42(7,8)9/h28-30H,10-27H2,1-9H3,(H,43,49)(H,44,50)(H,45,51)
InChIKeySAJCYXOUHCTVBK-UHFFFAOYSA-N
MW856.02 g/mol
LogP3.17
Rot. Bonds30

About tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 57103307) has the molecular formula C42H69N3O15 and a molecular weight of 856.02 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
PubChem CID57103307
Molecular FormulaC42H69N3O15
Molecular Weight856.02 g/mol
Exact Mass855.47
IUPAC Nametert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(=O)c1cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C42H69N3O15/c1-40(2,3)58-34(46)10-16-52-22-25-55-19-13-43-37(49)31-28-32(38(50)44-14-20-56-26-23-53-17-11-35(47)59-41(4,5)6)30-33(29-31)39(51)45-15-21-57-27-24-54-18-12-36(48)60-42(7,8)9/h28-30H,10-27H2,1-9H3,(H,43,49)(H,44,50)(H,45,51)
InChIKeySAJCYXOUHCTVBK-UHFFFAOYSA-N
XLogP3.17
TPSA221.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.02
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate (CID 57103307) is tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCNC(=O)c1cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)NCCOCCOCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate?
The InChIKey is SAJCYXOUHCTVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N3O15/c1-40(2,3)58-34(46)10-16-52-22-25-55-19-13-43-37(49)31-28-32(38(50)44-14-20-56-26-23-53-17-11-35(47)59-41(4,5)6)30-33(29-31)39(51)45-15-21-57-27-24-54-18-12-36(48)60-42(7,8)9/h28-30H,10-27H2,1-9H3,(H,43,49)(H,44,50)(H,45,51).
What are the key properties of tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 856.02 g/mol, XLogP of 3.17, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 57103307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).