(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

C25H24FN3O6S2 — CID 23645266

IUPAC(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NCc2ccccc2)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O6S2/c26-20-8-6-18(7-9-20)15-36-16-23(30)22(11-24(31)32)29-25(33)19-10-21(14-27-13-19)37(34,35)28-12-17-4-2-1-3-5-17/h1-10,13-14,22,28H,11-12,15-16H2,(H,29,33)(H,31,32)/t22-/m0/s1
InChIKeyQGEBSIAPHIKMCU-QFIPXVFZSA-N
MW545.61 g/mol
LogP2.77
Rot. Bonds13

About (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645266) has the molecular formula C25H24FN3O6S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID23645266
Molecular FormulaC25H24FN3O6S2
Molecular Weight545.61 g/mol
Exact Mass545.11
IUPAC Name(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NCc2ccccc2)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O6S2/c26-20-8-6-18(7-9-20)15-36-16-23(30)22(11-24(31)32)29-25(33)19-10-21(14-27-13-19)37(34,35)28-12-17-4-2-1-3-5-17/h1-10,13-14,22,28H,11-12,15-16H2,(H,29,33)(H,31,32)/t22-/m0/s1
InChIKeyQGEBSIAPHIKMCU-QFIPXVFZSA-N
XLogP2.77
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645266) is (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NCc2ccccc2)c1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is QGEBSIAPHIKMCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24FN3O6S2/c26-20-8-6-18(7-9-20)15-36-16-23(30)22(11-24(31)32)29-25(33)19-10-21(14-27-13-19)37(34,35)28-12-17-4-2-1-3-5-17/h1-10,13-14,22,28H,11-12,15-16H2,(H,29,33)(H,31,32)/t22-/m0/s1.
What are the key properties of (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 545.61 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(benzylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).