tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate

C25H38N2O4SSi — CID 18433593

IUPACtert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS)C(=O)Nc1cccc2ccc(O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C25H38N2O4SSi/c1-24(2,3)30-23(29)27-21(14-15-32)22(28)26-20-11-9-10-17-12-13-18(16-19(17)20)31-33(7,8)25(4,5)6/h9-13,16,21,32H,14-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyHMYAWLLWHQDUGS-UHFFFAOYSA-N
MW490.74 g/mol
LogP6.38
Rot. Bonds7

About tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate

tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate (PubChem CID 18433593) has the molecular formula C25H38N2O4SSi and a molecular weight of 490.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate
PubChem CID18433593
Molecular FormulaC25H38N2O4SSi
Molecular Weight490.74 g/mol
Exact Mass490.23
IUPAC Nametert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS)C(=O)Nc1cccc2ccc(O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C25H38N2O4SSi/c1-24(2,3)30-23(29)27-21(14-15-32)22(28)26-20-11-9-10-17-12-13-18(16-19(17)20)31-33(7,8)25(4,5)6/h9-13,16,21,32H,14-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyHMYAWLLWHQDUGS-UHFFFAOYSA-N
XLogP6.38
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate (CID 18433593) is tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCS)C(=O)Nc1cccc2ccc(O[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate?
The InChIKey is HMYAWLLWHQDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4SSi/c1-24(2,3)30-23(29)27-21(14-15-32)22(28)26-20-11-9-10-17-12-13-18(16-19(17)20)31-33(7,8)25(4,5)6/h9-13,16,21,32H,14-15H2,1-8H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate has a molecular weight of 490.74 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 18433593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).