[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

C21H32ClFN4O3S — CID 44663726

IUPAC[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C21H31FN4O3S.ClH/c1-14(19(27)24-13-15-3-5-17(22)6-4-15)25-20(28)16-7-10-26(11-8-16)21(29)18(23)9-12-30-2;/h3-6,14,16,18H,7-13,23H2,1-2H3,(H,24,27)(H,25,28);1H/t14-,18-;/m0./s1
InChIKeyAJHXVGGMAXJNOM-DJKAKHFESA-N
MW475.03 g/mol
LogP-2.45
Rot. Bonds9

About [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 44663726) has the molecular formula C21H32ClFN4O3S and a molecular weight of 475.03 g/mol. Its IUPAC name is [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
PubChem CID44663726
Molecular FormulaC21H32ClFN4O3S
Molecular Weight475.03 g/mol
Exact Mass474.19
IUPAC Name[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C21H31FN4O3S.ClH/c1-14(19(27)24-13-15-3-5-17(22)6-4-15)25-20(28)16-7-10-26(11-8-16)21(29)18(23)9-12-30-2;/h3-6,14,16,18H,7-13,23H2,1-2H3,(H,24,27)(H,25,28);1H/t14-,18-;/m0./s1
InChIKeyAJHXVGGMAXJNOM-DJKAKHFESA-N
XLogP-2.45
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride with MolForge

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Related Compounds

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
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 4835770
N-[(4-fluorophenyl)methyl]-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-4-carboxamide
CID 86935077
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
(2S)-N-[(4-fluorophenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275580
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
[(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]azanium
CID 7093568
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41024865
N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 25474927

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(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) is [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1.[Cl-].
What is the InChIKey of [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is AJHXVGGMAXJNOM-DJKAKHFESA-N. The full InChI is InChI=1S/C21H31FN4O3S.ClH/c1-14(19(27)24-13-15-3-5-17(22)6-4-15)25-20(28)16-7-10-26(11-8-16)21(29)18(23)9-12-30-2;/h3-6,14,16,18H,7-13,23H2,1-2H3,(H,24,27)(H,25,28);1H/t14-,18-;/m0./s1.
What are the key properties of [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 475.03 g/mol, XLogP of -2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 44663726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).