3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C32H40N4O2S — CID 20664533

About 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20664533) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20664533
• Molecular Formula: C32H40N4O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.29
• IUPAC Name: 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CC3)C(=O)O)CC2CN2CCC(c3cnc(Cc4ccncc4)s3)CC2)c1
• InChI: InChI=1S/C32H40N4O2S/c1-22-3-2-4-26(15-22)28-21-36(29(32(37)38)16-23-5-6-23)20-27(28)19-35-13-9-25(10-14-35)30-18-34-31(39-30)17-24-7-11-33-12-8-24/h2-4,7-8,11-12,15,18,23,25,27-29H,5-6,9-10,13-14,16-17,19-21H2,1H3,(H,37,38)
• InChIKey: CNSMXVJEIWMPCK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20664533) is 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CC3)C(=O)O)CC2CN2CCC(c3cnc(Cc4ccncc4)s3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is CNSMXVJEIWMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-22-3-2-4-26(15-22)28-21-36(29(32(37)38)16-23-5-6-23)20-27(28)19-35-13-9-25(10-14-35)30-18-34-31(39-30)17-24-7-11-33-12-8-24/h2-4,7-8,11-12,15,18,23,25,27-29H,5-6,9-10,13-14,16-17,19-21H2,1H3,(H,37,38).

What are the key properties of 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 544.77 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).