2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid

C30H32N2O10S2 — CID 88861824

About 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid

2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid (PubChem CID 88861824) has the molecular formula C30H32N2O10S2 and a molecular weight of 644.72 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
• PubChem CID: 88861824
• Molecular Formula: C30H32N2O10S2
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.15
• IUPAC Name: 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
• SMILES: CC(CC(=O)O)(C(=O)O)c1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
• InChI: InChI=1S/C30H32N2O10S2/c1-30(28(36)37,16-24(33)34)19-4-6-20(7-5-19)41-25-17-31-29(43-25)32-27(35)26(42-21-12-14-40-15-13-21)18-2-8-22(9-3-18)44(38,39)23-10-11-23/h2-9,17,21,23,26H,10-16H2,1H3,(H,33,34)(H,36,37)(H,31,32,35)
• InChIKey: OZKOBGOZMQPRAI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid?

The IUPAC name of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid (CID 88861824) is 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid.

What is the SMILES notation for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid?

The canonical SMILES for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid is CC(CC(=O)O)(C(=O)O)c1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1.

What is the InChIKey of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid?

The InChIKey is OZKOBGOZMQPRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O10S2/c1-30(28(36)37,16-24(33)34)19-4-6-20(7-5-19)41-25-17-31-29(43-25)32-27(35)26(42-21-12-14-40-15-13-21)18-2-8-22(9-3-18)44(38,39)23-10-11-23/h2-9,17,21,23,26H,10-16H2,1H3,(H,33,34)(H,36,37)(H,31,32,35).

What are the key properties of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid?

2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid has a molecular weight of 644.72 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid is sourced from PubChem (CID 88861824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).