tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C40H77N5O11 — CID 121300668

IUPACtert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
SMILESCN(OCCOCCOCCOCCNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H77N5O11/c1-37(2,3)31-44-18-17-43(30-34(47)54-38(4,5)6)19-21-45(22-20-44)32(35(48)55-39(7,8)9)14-15-33(46)41-16-23-50-24-25-51-26-27-52-28-29-53-42(13)36(49)56-40(10,11)12/h32H,14-31H2,1-13H3,(H,41,46)
InChIKeyPWTZPCSNIJXQOO-UHFFFAOYSA-N
MW804.08 g/mol
LogP3.75
Rot. Bonds21

About tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 121300668) has the molecular formula C40H77N5O11 and a molecular weight of 804.08 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
PubChem CID121300668
Molecular FormulaC40H77N5O11
Molecular Weight804.08 g/mol
Exact Mass803.56
IUPAC Nametert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
SMILESCN(OCCOCCOCCOCCNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H77N5O11/c1-37(2,3)31-44-18-17-43(30-34(47)54-38(4,5)6)19-21-45(22-20-44)32(35(48)55-39(7,8)9)14-15-33(46)41-16-23-50-24-25-51-26-27-52-28-29-53-42(13)36(49)56-40(10,11)12/h32H,14-31H2,1-13H3,(H,41,46)
InChIKeyPWTZPCSNIJXQOO-UHFFFAOYSA-N
XLogP3.75
TPSA157.88 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.08
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 121300668) is tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is CN(OCCOCCOCCOCCNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The InChIKey is PWTZPCSNIJXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N5O11/c1-37(2,3)31-44-18-17-43(30-34(47)54-38(4,5)6)19-21-45(22-20-44)32(35(48)55-39(7,8)9)14-15-33(46)41-16-23-50-24-25-51-26-27-52-28-29-53-42(13)36(49)56-40(10,11)12/h32H,14-31H2,1-13H3,(H,41,46).
What are the key properties of tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 804.08 g/mol, XLogP of 3.75, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 121300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).