1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

C23H35FN4O3S — CID 4835770

IUPAC1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NC(C(=O)NCc2ccccc2F)C(C)C)CC1
InChIInChI=1S/C23H35FN4O3S/c1-15(2)20(22(30)26-14-17-6-4-5-7-18(17)24)27-21(29)16-8-11-28(12-9-16)23(31)19(25)10-13-32-3/h4-7,15-16,19-20H,8-14,25H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyNQYBAQKNRIOTBU-UHFFFAOYSA-N
MW466.62 g/mol
LogP1.90
Rot. Bonds10

About 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide (PubChem CID 4835770) has the molecular formula C23H35FN4O3S and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
PubChem CID4835770
Molecular FormulaC23H35FN4O3S
Molecular Weight466.62 g/mol
Exact Mass466.24
IUPAC Name1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NC(C(=O)NCc2ccccc2F)C(C)C)CC1
InChIInChI=1S/C23H35FN4O3S/c1-15(2)20(22(30)26-14-17-6-4-5-7-18(17)24)27-21(29)16-8-11-28(12-9-16)23(31)19(25)10-13-32-3/h4-7,15-16,19-20H,8-14,25H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyNQYBAQKNRIOTBU-UHFFFAOYSA-N
XLogP1.90
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
N-[(2-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-4-carboxamide
CID 113004169
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
CID 40872505
[(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
ethyl 4-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 26241437
(2S)-2-amino-1-[2-(2-fluorophenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 154750663
N-[2-(2-fluorophenyl)ethyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxamide
CID 55778984

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide (CID 4835770) is 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide is CSCCC(N)C(=O)N1CCC(C(=O)NC(C(=O)NCc2ccccc2F)C(C)C)CC1.
What is the InChIKey of 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The InChIKey is NQYBAQKNRIOTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN4O3S/c1-15(2)20(22(30)26-14-17-6-4-5-7-18(17)24)27-21(29)16-8-11-28(12-9-16)23(31)19(25)10-13-32-3/h4-7,15-16,19-20H,8-14,25H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide has a molecular weight of 466.62 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4835770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).