benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate

C27H37F3IN3O5Si — CID 67747642

IUPACbenzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)C(CC(F)(F)F)(NC(=O)Cn1cc(I)cc(NC(=O)OCc2ccccc2)c1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37F3IN3O5Si/c1-18(2)26(17-27(28,29)30,39-40(6,7)25(3,4)5)33-22(35)15-34-14-20(31)13-21(23(34)36)32-24(37)38-16-19-11-9-8-10-12-19/h8-14,18H,15-17H2,1-7H3,(H,32,37)(H,33,35)
InChIKeyOAYONZQDKYPIQW-UHFFFAOYSA-N
MW695.59 g/mol
LogP6.64
Rot. Bonds10

About benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate

benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate (PubChem CID 67747642) has the molecular formula C27H37F3IN3O5Si and a molecular weight of 695.59 g/mol. Its IUPAC name is benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate
PubChem CID67747642
Molecular FormulaC27H37F3IN3O5Si
Molecular Weight695.59 g/mol
Exact Mass695.15
IUPAC Namebenzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)C(CC(F)(F)F)(NC(=O)Cn1cc(I)cc(NC(=O)OCc2ccccc2)c1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37F3IN3O5Si/c1-18(2)26(17-27(28,29)30,39-40(6,7)25(3,4)5)33-22(35)15-34-14-20(31)13-21(23(34)36)32-24(37)38-16-19-11-9-8-10-12-19/h8-14,18H,15-17H2,1-7H3,(H,32,37)(H,33,35)
InChIKeyOAYONZQDKYPIQW-UHFFFAOYSA-N
XLogP6.64
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.59
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate (CID 67747642) is benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate is CC(C)C(CC(F)(F)F)(NC(=O)Cn1cc(I)cc(NC(=O)OCc2ccccc2)c1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate?
The InChIKey is OAYONZQDKYPIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3IN3O5Si/c1-18(2)26(17-27(28,29)30,39-40(6,7)25(3,4)5)33-22(35)15-34-14-20(31)13-21(23(34)36)32-24(37)38-16-19-11-9-8-10-12-19/h8-14,18H,15-17H2,1-7H3,(H,32,37)(H,33,35).
What are the key properties of benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate has a molecular weight of 695.59 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 67747642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).