(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide

C23H28FN3O5S — CID 11866117

IUPAC(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
SMILESCOCC(=O)N1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C23H28FN3O5S/c1-31-14-21(28)27-9-8-17(32-13-15-4-6-16(24)7-5-15)11-20(27)23(30)26-19(22(25)29)12-18-3-2-10-33-18/h2-7,10,17,19-20H,8-9,11-14H2,1H3,(H2,25,29)(H,26,30)/t17-,19+,20+/m1/s1
InChIKeyNWAUCXIDERTREZ-HOJAQTOUSA-N
MW477.56 g/mol
LogP1.62
Rot. Bonds10

About (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide

(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide (PubChem CID 11866117) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
PubChem CID11866117
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
SMILESCOCC(=O)N1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIInChI=1S/C23H28FN3O5S/c1-31-14-21(28)27-9-8-17(32-13-15-4-6-16(24)7-5-15)11-20(27)23(30)26-19(22(25)29)12-18-3-2-10-33-18/h2-7,10,17,19-20H,8-9,11-14H2,1H3,(H2,25,29)(H,26,30)/t17-,19+,20+/m1/s1
InChIKeyNWAUCXIDERTREZ-HOJAQTOUSA-N
XLogP1.62
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2S,4S)-2-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetate
CID 7134277
4-[(2S,4S)-2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 7134585
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3837219
2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 3690378
1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 3392261
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 3868364
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 25391117
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3411765
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 163175820
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677
(2S)-1-[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
CID 10395457
1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163094341

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide (CID 11866117) is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide is COCC(=O)N1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O.
What is the InChIKey of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide?
The InChIKey is NWAUCXIDERTREZ-HOJAQTOUSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-31-14-21(28)27-9-8-17(32-13-15-4-6-16(24)7-5-15)11-20(27)23(30)26-19(22(25)29)12-18-3-2-10-33-18/h2-7,10,17,19-20H,8-9,11-14H2,1H3,(H2,25,29)(H,26,30)/t17-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide is sourced from PubChem (CID 11866117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).