tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate

C32H54N4O7 — CID 145117610

IUPACtert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CCOCON3CCCCO3)cc2)CC1
InChIInChI=1S/C32H54N4O7/c1-31(2,3)42-29(37)24-34-17-15-33(16-18-35(20-19-34)25-30(38)43-32(4,5)6)23-28-11-9-27(10-12-28)13-22-39-26-41-36-14-7-8-21-40-36/h9-12H,7-8,13-26H2,1-6H3
InChIKeyRHCNMIPLKGESPN-UHFFFAOYSA-N
MW606.80 g/mol
LogP3.27
Rot. Bonds12

About tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 145117610) has the molecular formula C32H54N4O7 and a molecular weight of 606.80 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
PubChem CID145117610
Molecular FormulaC32H54N4O7
Molecular Weight606.80 g/mol
Exact Mass606.40
IUPAC Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CCOCON3CCCCO3)cc2)CC1
InChIInChI=1S/C32H54N4O7/c1-31(2,3)42-29(37)24-34-17-15-33(16-18-35(20-19-34)25-30(38)43-32(4,5)6)23-28-11-9-27(10-12-28)13-22-39-26-41-36-14-7-8-21-40-36/h9-12H,7-8,13-26H2,1-6H3
InChIKeyRHCNMIPLKGESPN-UHFFFAOYSA-N
XLogP3.27
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate (CID 145117610) is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CCOCON3CCCCO3)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?
The InChIKey is RHCNMIPLKGESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O7/c1-31(2,3)42-29(37)24-34-17-15-33(16-18-35(20-19-34)25-30(38)43-32(4,5)6)23-28-11-9-27(10-12-28)13-22-39-26-41-36-14-7-8-21-40-36/h9-12H,7-8,13-26H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate?
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 606.80 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[[4-[2-(oxazinan-2-yloxymethoxy)ethyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 145117610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).