3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide

C50H72N6O7SSi — CID 142313482

IUPAC3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide
SMILESCCCCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1
InChIInChI=1S/C50H72N6O7SSi/c1-7-8-24-55(28-23-51-34-42(63-65(5,6)49(2,3)4)39-16-17-41(57)46-47(39)61-35-44(58)52-46)45(59)20-31-60-30-19-38-13-11-12-37(33-38)18-25-54-26-21-50(22-27-54)36-56(29-32-62-50)48-40-14-9-10-15-43(40)64-53-48/h9-17,33,42,51,57H,7-8,18-32,34-36H2,1-6H3,(H,52,58)/t42-/m0/s1
InChIKeyLSRNJUMCAITNBA-WBCKFURZSA-N
MW929.31 g/mol
LogP8.18
Rot. Bonds21

About 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide

3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide (PubChem CID 142313482) has the molecular formula C50H72N6O7SSi and a molecular weight of 929.31 g/mol. Its IUPAC name is 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide
PubChem CID142313482
Molecular FormulaC50H72N6O7SSi
Molecular Weight929.31 g/mol
Exact Mass928.50
IUPAC Name3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide
SMILESCCCCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1
InChIInChI=1S/C50H72N6O7SSi/c1-7-8-24-55(28-23-51-34-42(63-65(5,6)49(2,3)4)39-16-17-41(57)46-47(39)61-35-44(58)52-46)45(59)20-31-60-30-19-38-13-11-12-37(33-38)18-25-54-26-21-50(22-27-54)36-56(29-32-62-50)48-40-14-9-10-15-43(40)64-53-48/h9-17,33,42,51,57H,7-8,18-32,34-36H2,1-6H3,(H,52,58)/t42-/m0/s1
InChIKeyLSRNJUMCAITNBA-WBCKFURZSA-N
XLogP8.18
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.31
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide?
The IUPAC name of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide (CID 142313482) is 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide.
What is the SMILES notation for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide?
The canonical SMILES for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide is CCCCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1.
What is the InChIKey of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide?
The InChIKey is LSRNJUMCAITNBA-WBCKFURZSA-N. The full InChI is InChI=1S/C50H72N6O7SSi/c1-7-8-24-55(28-23-51-34-42(63-65(5,6)49(2,3)4)39-16-17-41(57)46-47(39)61-35-44(58)52-46)45(59)20-31-60-30-19-38-13-11-12-37(33-38)18-25-54-26-21-50(22-27-54)36-56(29-32-62-50)48-40-14-9-10-15-43(40)64-53-48/h9-17,33,42,51,57H,7-8,18-32,34-36H2,1-6H3,(H,52,58)/t42-/m0/s1.
What are the key properties of 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide?
3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide has a molecular weight of 929.31 g/mol, XLogP of 8.18, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 142313482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).