tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate

C28H45F2N3O4S — CID 171541099

IUPACtert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)S(C)(C)C.CCCC(C(=O)NC=O)c1c(F)cc(N2CC(NC(=O)OCC3CCC3)C2)cc1F
InChIInChI=1S/C21H27F2N3O4.C7H18S/c1-2-4-16(20(28)24-12-27)19-17(22)7-15(8-18(19)23)26-9-14(10-26)25-21(29)30-11-13-5-3-6-13;1-7(2,3)8(4,5)6/h7-8,12-14,16H,2-6,9-11H2,1H3,(H,25,29)(H,24,27,28);1-6H3
InChIKeyJDBVIYMXMMHCEE-UHFFFAOYSA-N
MW557.75 g/mol
LogP5.31
Rot. Bonds9

About tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate

tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate (PubChem CID 171541099) has the molecular formula C28H45F2N3O4S and a molecular weight of 557.75 g/mol. Its IUPAC name is tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate
PubChem CID171541099
Molecular FormulaC28H45F2N3O4S
Molecular Weight557.75 g/mol
Exact Mass557.31
IUPAC Nametert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)S(C)(C)C.CCCC(C(=O)NC=O)c1c(F)cc(N2CC(NC(=O)OCC3CCC3)C2)cc1F
InChIInChI=1S/C21H27F2N3O4.C7H18S/c1-2-4-16(20(28)24-12-27)19-17(22)7-15(8-18(19)23)26-9-14(10-26)25-21(29)30-11-13-5-3-6-13;1-7(2,3)8(4,5)6/h7-8,12-14,16H,2-6,9-11H2,1H3,(H,25,29)(H,24,27,28);1-6H3
InChIKeyJDBVIYMXMMHCEE-UHFFFAOYSA-N
XLogP5.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate (CID 171541099) is tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate is CC(C)(C)S(C)(C)C.CCCC(C(=O)NC=O)c1c(F)cc(N2CC(NC(=O)OCC3CCC3)C2)cc1F.
What is the InChIKey of tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate?
The InChIKey is JDBVIYMXMMHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4.C7H18S/c1-2-4-16(20(28)24-12-27)19-17(22)7-15(8-18(19)23)26-9-14(10-26)25-21(29)30-11-13-5-3-6-13;1-7(2,3)8(4,5)6/h7-8,12-14,16H,2-6,9-11H2,1H3,(H,25,29)(H,24,27,28);1-6H3.
What are the key properties of tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate?
tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate has a molecular weight of 557.75 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(trimethyl)-λ4-sulfane;cyclobutylmethyl N-[1-[3,5-difluoro-4-(1-formamido-1-oxopentan-2-yl)phenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171541099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).