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

C29H28N2O6S — CID 11455399

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

(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11455399) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 11455399
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• SMILES: C=Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
• InChI: InChI=1S/C29H28N2O6S/c1-5-19-7-6-8-24-25(19)18(4)27(37-24)28(32)30-22-13-9-20(10-14-22)21-11-15-23(16-12-21)38(35,36)31-26(17(2)3)29(33)34/h5-17,26,31H,1H2,2-4H3,(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: ZYVLUDWKVIPFPQ-SANMLTNESA-N
• XLogP: 5.69
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11455399) is (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is C=Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12.

What is the InChIKey of (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is ZYVLUDWKVIPFPQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-5-19-7-6-8-24-25(19)18(4)27(37-24)28(32)30-22-13-9-20(10-14-22)21-11-15-23(16-12-21)38(35,36)31-26(17(2)3)29(33)34/h5-17,26,31H,1H2,2-4H3,(H,30,32)(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 532.62 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).