(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid

C26H24N2O6S — CID 53464760

IUPAC(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
SMILES[2H]C([2H])([2H])C([C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1/i1D3,2D3
InChIKeyHJFONKSERLWIGE-RCXXXFSOSA-N
MW498.59 g/mol
LogP4.74
Rot. Bonds10

About (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid

(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid (PubChem CID 53464760) has the molecular formula C26H24N2O6S and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
PubChem CID53464760
Molecular FormulaC26H24N2O6S
Molecular Weight498.59 g/mol
Exact Mass498.17
IUPAC Name(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
SMILES[2H]C([2H])([2H])C([C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1/i1D3,2D3
InChIKeyHJFONKSERLWIGE-RCXXXFSOSA-N
XLogP4.74
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
CID 26657128
2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 174462467
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 74349688
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841
(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
CID 9362905
N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid
CID 68715255
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid (CID 53464760) is (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid is [2H]C([2H])([2H])C([C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid?
The InChIKey is HJFONKSERLWIGE-RCXXXFSOSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1/i1D3,2D3.
What are the key properties of (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid?
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid has a molecular weight of 498.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid is sourced from PubChem (CID 53464760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).