(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

C32H28N2O6S — CID 11169065

IUPAC(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4ccccc4c3-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H28N2O6S/c1-20(2)29(32(36)37)34-41(38,39)25-18-14-22(15-19-25)21-12-16-24(17-13-21)33-31(35)30-28(23-8-4-3-5-9-23)26-10-6-7-11-27(26)40-30/h3-20,29,34H,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeySKYVAYDFIWVHPU-LJAQVGFWSA-N
MW568.65 g/mol
LogP6.41
Rot. Bonds9

About (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11169065) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11169065
Molecular FormulaC32H28N2O6S
Molecular Weight568.65 g/mol
Exact Mass568.17
IUPAC Name(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4ccccc4c3-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H28N2O6S/c1-20(2)29(32(36)37)34-41(38,39)25-18-14-22(15-19-25)21-12-16-24(17-13-21)33-31(35)30-28(23-8-4-3-5-9-23)26-10-6-7-11-27(26)40-30/h3-20,29,34H,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeySKYVAYDFIWVHPU-LJAQVGFWSA-N
XLogP6.41
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11169065) is (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4ccccc4c3-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is SKYVAYDFIWVHPU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-20(2)29(32(36)37)34-41(38,39)25-18-14-22(15-19-25)21-12-16-24(17-13-21)33-31(35)30-28(23-8-4-3-5-9-23)26-10-6-7-11-27(26)40-30/h3-20,29,34H,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 568.65 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[(3-phenyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11169065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).