[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate

C24H25FN2O4S2 — CID 87361040

IUPAC[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate
SMILESCC(C)(Cc1ccc(F)cc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27-17(9-12-21(26)28)22(29)31-23(30)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17,27H,9,12,14H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeyWVKJHVXMLVAEBM-KRWDZBQOSA-N
MW488.61 g/mol
LogP4.54
Rot. Bonds10

About [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate

[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 87361040) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate
PubChem CID87361040
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate
SMILESCC(C)(Cc1ccc(F)cc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27-17(9-12-21(26)28)22(29)31-23(30)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17,27H,9,12,14H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeyWVKJHVXMLVAEBM-KRWDZBQOSA-N
XLogP4.54
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate (CID 87361040) is [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate is CC(C)(Cc1ccc(F)cc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2cccs2)s1.
What is the InChIKey of [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is WVKJHVXMLVAEBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27-17(9-12-21(26)28)22(29)31-23(30)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17,27H,9,12,14H2,1-2H3,(H2,26,28)/t17-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate?
[(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 5-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 87361040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).