tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H38N6O2 — CID 58316300

About tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316300) has the molecular formula C35H38N6O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58316300
• Molecular Formula: C35H38N6O2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.31
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)nc2)[nH]1
• InChI: InChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-16-6-9-31(41)33-38-21-30(40-33)27-14-15-28(36-19-27)25-12-10-24-18-26(13-11-23(24)17-25)29-20-37-32(39-29)22-7-4-5-8-22/h10-15,17-22,31H,4-9,16H2,1-3H3,(H,37,39)(H,38,40)/t31-/m0/s1
• InChIKey: NMVQRLXYQBQJME-HKBQPEDESA-N
• XLogP: 8.41
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316300) is tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)nc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is NMVQRLXYQBQJME-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-16-6-9-31(41)33-38-21-30(40-33)27-14-15-28(36-19-27)25-12-10-24-18-26(13-11-23(24)17-25)29-20-37-32(39-29)22-7-4-5-8-22/h10-15,17-22,31H,4-9,16H2,1-3H3,(H,37,39)(H,38,40)/t31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 8.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).