tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

C32H34N4O4S — CID 58316356

About tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 58316356) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 58316356
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCC5)[nH]4)cc2O3)C1
• InChI: InChI=1S/C32H34N4O4S/c1-32(2,3)40-31(37)36-18-41-17-25(36)23-12-22(15-33-23)20-8-10-26-28(13-20)38-27-11-9-21(14-29(27)39-26)24-16-34-30(35-24)19-6-4-5-7-19/h8-11,13-16,19,25H,4-7,12,17-18H2,1-3H3,(H,34,35)/t25-/m0/s1
• InChIKey: ONTDCUUZGGKXFX-VWLOTQADSA-N
• XLogP: 8.13
• TPSA: 89.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (CID 58316356) is tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCC5)[nH]4)cc2O3)C1.

What is the InChIKey of tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is ONTDCUUZGGKXFX-VWLOTQADSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-32(2,3)40-31(37)36-18-41-17-25(36)23-12-22(15-33-23)20-8-10-26-28(13-20)38-27-11-9-21(14-29(27)39-26)24-16-34-30(35-24)19-6-4-5-7-19/h8-11,13-16,19,25H,4-7,12,17-18H2,1-3H3,(H,34,35)/t25-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 570.72 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[4-[7-(2-cyclopentyl-1H-imidazol-5-yl)dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 58316356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).