4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid

C27H26N2O8S — CID 58347266

About 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid

4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid (PubChem CID 58347266) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid
• PubChem CID: 58347266
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid
• SMILES: O=C(O)CC(O)CNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C27H26N2O8S/c30-20(14-26(32)33)15-28-38(34,35)21-7-4-17(5-8-21)22-3-1-2-19(29-22)13-25(31)27(10-11-27)18-6-9-23-24(12-18)37-16-36-23/h1-9,12,20,28,30H,10-11,13-16H2,(H,32,33)
• InChIKey: KFUPXYKNVINALA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid (CID 58347266) is 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.

What is the InChIKey of 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid?

The InChIKey is KFUPXYKNVINALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c30-20(14-26(32)33)15-28-38(34,35)21-7-4-17(5-8-21)22-3-1-2-19(29-22)13-25(31)27(10-11-27)18-6-9-23-24(12-18)37-16-36-23/h1-9,12,20,28,30H,10-11,13-16H2,(H,32,33).

What are the key properties of 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid?

4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid has a molecular weight of 538.58 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 58347266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).