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

C24H30FN3O6S2 — CID 23645265

IUPAC(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C24H30FN3O6S2/c1-3-9-28(10-4-2)36(33,34)20-11-18(13-26-14-20)24(32)27-21(12-23(30)31)22(29)16-35-15-17-5-7-19(25)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,27,32)(H,30,31)/t21-/m0/s1
InChIKeyXRJLXINAIPDKGN-NRFANRHFSA-N
MW539.65 g/mol
LogP3.11
Rot. Bonds15

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

(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645265) has the molecular formula C24H30FN3O6S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID23645265
Molecular FormulaC24H30FN3O6S2
Molecular Weight539.65 g/mol
Exact Mass539.16
IUPAC Name(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C24H30FN3O6S2/c1-3-9-28(10-4-2)36(33,34)20-11-18(13-26-14-20)24(32)27-21(12-23(30)31)22(29)16-35-15-17-5-7-19(25)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,27,32)(H,30,31)/t21-/m0/s1
InChIKeyXRJLXINAIPDKGN-NRFANRHFSA-N
XLogP3.11
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645265) is (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is CCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is XRJLXINAIPDKGN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30FN3O6S2/c1-3-9-28(10-4-2)36(33,34)20-11-18(13-26-14-20)24(32)27-21(12-23(30)31)22(29)16-35-15-17-5-7-19(25)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,27,32)(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 539.65 g/mol, XLogP of 3.11, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).