3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C26H33N3O3S — CID 122586774

About 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122586774) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
• PubChem CID: 122586774
• Molecular Formula: C26H33N3O3S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.22
• IUPAC Name: 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(Nc2ccc3nc(C)sc3c2)c1
• InChI: InChI=1S/C26H33N3O3S/c1-5-17(14-25(30)31)18-8-11-22(29-12-6-7-24(29)26(3,4)32)21(13-18)28-19-9-10-20-23(15-19)33-16(2)27-20/h8-11,13,15,17,24,28,32H,5-7,12,14H2,1-4H3,(H,30,31)
• InChIKey: ZGMIRFKFOFWUKY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?

The IUPAC name of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122586774) is 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

What is the SMILES notation for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?

The canonical SMILES for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(Nc2ccc3nc(C)sc3c2)c1.

What is the InChIKey of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?

The InChIKey is ZGMIRFKFOFWUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-5-17(14-25(30)31)18-8-11-22(29-12-6-7-24(29)26(3,4)32)21(13-18)28-19-9-10-20-23(15-19)33-16(2)27-20/h8-11,13,15,17,24,28,32H,5-7,12,14H2,1-4H3,(H,30,31).

What are the key properties of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?

3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 467.64 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).