tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane

C27H42N2O6S — CID 143747952

IUPACtert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane
SMILESCC.CC(C)C[C@H](C[C@@H](C)Oc1ccn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O6S.C2H6/c1-17(2)14-19(26-24(29)33-25(4,5)6)15-18(3)32-21-12-13-27(23(28)16-21)20-8-10-22(11-9-20)34(7,30)31;1-2/h8-13,16-19H,14-15H2,1-7H3,(H,26,29);1-2H3/t18-,19-;/m1./s1
InChIKeyWVFBRNZGTDUIRD-STYNFMPRSA-N
MW522.71 g/mol
LogP5.36
Rot. Bonds9

About tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane

tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane (PubChem CID 143747952) has the molecular formula C27H42N2O6S and a molecular weight of 522.71 g/mol. Its IUPAC name is tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane
PubChem CID143747952
Molecular FormulaC27H42N2O6S
Molecular Weight522.71 g/mol
Exact Mass522.28
IUPAC Nametert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane
SMILESCC.CC(C)C[C@H](C[C@@H](C)Oc1ccn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O6S.C2H6/c1-17(2)14-19(26-24(29)33-25(4,5)6)15-18(3)32-21-12-13-27(23(28)16-21)20-8-10-22(11-9-20)34(7,30)31;1-2/h8-13,16-19H,14-15H2,1-7H3,(H,26,29);1-2H3/t18-,19-;/m1./s1
InChIKeyWVFBRNZGTDUIRD-STYNFMPRSA-N
XLogP5.36
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid
CID 67414303
4-(4-acetylcyclohexyl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 58458108
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(2S)-4-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamate
CID 167047360
tert-butyl N-[(2S)-1-(cyclopentylsulfonylamino)-4-methylpentan-2-yl]carbamate
CID 110307436

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane (CID 143747952) is tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane is CC.CC(C)C[C@H](C[C@@H](C)Oc1ccn(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane?
The InChIKey is WVFBRNZGTDUIRD-STYNFMPRSA-N. The full InChI is InChI=1S/C25H36N2O6S.C2H6/c1-17(2)14-19(26-24(29)33-25(4,5)6)15-18(3)32-21-12-13-27(23(28)16-21)20-8-10-22(11-9-20)34(7,30)31;1-2/h8-13,16-19H,14-15H2,1-7H3,(H,26,29);1-2H3/t18-,19-;/m1./s1.
What are the key properties of tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane?
tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane has a molecular weight of 522.71 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,6R)-2-methyl-6-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]heptan-4-yl]carbamate;ethane is sourced from PubChem (CID 143747952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).