tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate

C29H50N2O7 — CID 58318341

IUPACtert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)C3CCN(C(=O)OC(C)(C)C)CC3)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C29H50N2O7/c1-19-9-10-23-20(2)28(7,35-24-29(23)22(19)11-14-27(6,34-24)37-38-29)33-18-17-30(8)21-12-15-31(16-13-21)25(32)36-26(3,4)5/h19-24H,9-18H2,1-8H3/t19-,20-,22?,23+,24+,27+,28+,29-/m1/s1
InChIKeyQLELNAOCAODNBT-PARPLKOCSA-N
MW538.73 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate (PubChem CID 58318341) has the molecular formula C29H50N2O7 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate
PubChem CID58318341
Molecular FormulaC29H50N2O7
Molecular Weight538.73 g/mol
Exact Mass538.36
IUPAC Nametert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)C3CCN(C(=O)OC(C)(C)C)CC3)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C29H50N2O7/c1-19-9-10-23-20(2)28(7,35-24-29(23)22(19)11-14-27(6,34-24)37-38-29)33-18-17-30(8)21-12-15-31(16-13-21)25(32)36-26(3,4)5/h19-24H,9-18H2,1-8H3/t19-,20-,22?,23+,24+,27+,28+,29-/m1/s1
InChIKeyQLELNAOCAODNBT-PARPLKOCSA-N
XLogP4.93
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate (CID 58318341) is tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)C3CCN(C(=O)OC(C)(C)C)CC3)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4.
What is the InChIKey of tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate?
The InChIKey is QLELNAOCAODNBT-PARPLKOCSA-N. The full InChI is InChI=1S/C29H50N2O7/c1-19-9-10-23-20(2)28(7,35-24-29(23)22(19)11-14-27(6,34-24)37-38-29)33-18-17-30(8)21-12-15-31(16-13-21)25(32)36-26(3,4)5/h19-24H,9-18H2,1-8H3/t19-,20-,22?,23+,24+,27+,28+,29-/m1/s1.
What are the key properties of tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[2-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58318341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).