(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid

C26H24FN3O5S — CID 118753125

IUPAC(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCc1nc(C(=O)N[C@@H](CCCC(=O)O)CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H24FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(34)30-18(4-2-7-22(31)32)14-28-25(33)20-5-3-6-21-19(20)12-13-35-21/h3,5-6,8-13,18H,2,4,7,14H2,1H3,(H,28,33)(H,30,34)(H,31,32)/t18-/m0/s1
InChIKeyVLUYKCJYPNEQDD-SFHVURJKSA-N
MW509.56 g/mol
LogP4.79
Rot. Bonds10

About (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid

(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid (PubChem CID 118753125) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid
PubChem CID118753125
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCc1nc(C(=O)N[C@@H](CCCC(=O)O)CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H24FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(34)30-18(4-2-7-22(31)32)14-28-25(33)20-5-3-6-21-19(20)12-13-35-21/h3,5-6,8-13,18H,2,4,7,14H2,1H3,(H,28,33)(H,30,34)(H,31,32)/t18-/m0/s1
InChIKeyVLUYKCJYPNEQDD-SFHVURJKSA-N
XLogP4.79
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid (CID 118753125) is (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid is Cc1nc(C(=O)N[C@@H](CCCC(=O)O)CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is VLUYKCJYPNEQDD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(34)30-18(4-2-7-22(31)32)14-28-25(33)20-5-3-6-21-19(20)12-13-35-21/h3,5-6,8-13,18H,2,4,7,14H2,1H3,(H,28,33)(H,30,34)(H,31,32)/t18-/m0/s1.
What are the key properties of (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 509.56 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 118753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).