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

C31H32N2O7S — CID 11250112

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

(2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11250112) has the molecular formula C31H32N2O7S and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 11250112
• Molecular Formula: C31H32N2O7S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.19
• IUPAC Name: (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• SMILES: COC/C=C\c1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
• InChI: InChI=1S/C31H32N2O7S/c1-19(2)28(31(35)36)33-41(37,38)25-16-12-22(13-17-25)21-10-14-24(15-11-21)32-30(34)29-20(3)27-23(8-6-18-39-4)7-5-9-26(27)40-29/h5-17,19,28,33H,18H2,1-4H3,(H,32,34)(H,35,36)/b8-6-/t28-/m0/s1
• InChIKey: YRSSDZJNAMTOIC-ORLROLHDSA-N
• XLogP: 5.71
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11250112) is (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is COC/C=C\c1cccc2oc(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-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is YRSSDZJNAMTOIC-ORLROLHDSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-19(2)28(31(35)36)33-41(37,38)25-16-12-22(13-17-25)21-10-14-24(15-11-21)32-30(34)29-20(3)27-23(8-6-18-39-4)7-5-9-26(27)40-29/h5-17,19,28,33H,18H2,1-4H3,(H,32,34)(H,35,36)/b8-6-/t28-/m0/s1.

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

(2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 576.67 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11250112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).