tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane

C22H39N3O7 — CID 142307620

IUPACtert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane
SMILESCC.COC(C)(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C20H33N3O7.C2H6/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-2/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);1-2H3
InChIKeyDMWJRMDFVOKATE-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.25
Rot. Bonds12

About tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane

tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane (PubChem CID 142307620) has the molecular formula C22H39N3O7 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane
PubChem CID142307620
Molecular FormulaC22H39N3O7
Molecular Weight457.57 g/mol
Exact Mass457.28
IUPAC Nametert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane
SMILESCC.COC(C)(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C20H33N3O7.C2H6/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-2/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);1-2H3
InChIKeyDMWJRMDFVOKATE-UHFFFAOYSA-N
XLogP3.25
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane (CID 142307620) is tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane is CC.COC(C)(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.
What is the InChIKey of tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane?
The InChIKey is DMWJRMDFVOKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O7.C2H6/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16;1-2/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25);1-2H3.
What are the key properties of tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane?
tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane has a molecular weight of 457.57 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;ethane is sourced from PubChem (CID 142307620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).