tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C31H36N4O2S — CID 158964113

About tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158964113) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158964113
• Molecular Formula: C31H36N4O2S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.26
• IUPAC Name: tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)s2)C1
• InChI: InChI=1S/C31H36N4O2S/c1-31(2,3)37-30(36)35-16-6-9-26(35)24-17-23(18-32-24)28-15-14-27(38-28)21-12-10-20(11-13-21)25-19-33-29(34-25)22-7-4-5-8-22/h10-15,18-19,22,26H,4-9,16-17H2,1-3H3,(H,33,34)/t26-/m0/s1
• InChIKey: XXTWIYOUFMCEEE-SANMLTNESA-N
• XLogP: 8.05
• TPSA: 70.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158964113) is tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)s2)C1.

What is the InChIKey of tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XXTWIYOUFMCEEE-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-31(2,3)37-30(36)35-16-6-9-26(35)24-17-23(18-32-24)28-15-14-27(38-28)21-12-10-20(11-13-21)25-19-33-29(34-25)22-7-4-5-8-22/h10-15,18-19,22,26H,4-9,16-17H2,1-3H3,(H,33,34)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158964113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).