tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C25H37FN4O5S — CID 4653314

IUPACtert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H37FN4O5S/c1-16(21(31)28-19-8-6-18(26)7-9-19)27-22(32)17-10-13-30(14-11-17)23(33)20(12-15-36-5)29-24(34)35-25(2,3)4/h6-9,16-17,20H,10-15H2,1-5H3,(H,27,32)(H,28,31)(H,29,34)
InChIKeyPSNULGYZTFJKLW-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.15
Rot. Bonds9

About tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 4653314) has the molecular formula C25H37FN4O5S and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID4653314
Molecular FormulaC25H37FN4O5S
Molecular Weight524.66 g/mol
Exact Mass524.25
IUPAC Nametert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H37FN4O5S/c1-16(21(31)28-19-8-6-18(26)7-9-19)27-22(32)17-10-13-30(14-11-17)23(33)20(12-15-36-5)29-24(34)35-25(2,3)4/h6-9,16-17,20H,10-15H2,1-5H3,(H,27,32)(H,28,31)(H,29,34)
InChIKeyPSNULGYZTFJKLW-UHFFFAOYSA-N
XLogP3.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 3532458
tert-butyl N-[1-[4-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 3809790
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44663726
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108762220
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 4653314) is tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PSNULGYZTFJKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O5S/c1-16(21(31)28-19-8-6-18(26)7-9-19)27-22(32)17-10-13-30(14-11-17)23(33)20(12-15-36-5)29-24(34)35-25(2,3)4/h6-9,16-17,20H,10-15H2,1-5H3,(H,27,32)(H,28,31)(H,29,34).
What are the key properties of tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 4653314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).