tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C29H40N6O2 — CID 126599523

About tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 126599523) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 126599523
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CCc2ccc(CCc3cnc([C@@H]4CCCN4)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C29H40N6O2/c1-29(2,3)37-28(36)35-17-5-7-25(35)27-32-19-23(34-27)15-13-21-10-8-20(9-11-21)12-14-22-18-31-26(33-22)24-6-4-16-30-24/h8-11,18-19,24-25,30H,4-7,12-17H2,1-3H3,(H,31,33)(H,32,34)/t24-,25-/m0/s1
• InChIKey: KGTSHRRLMICMBS-DQEYMECFSA-N
• XLogP: 5.20
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 126599523) is tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CCc2ccc(CCc3cnc([C@@H]4CCCN4)[nH]3)cc2)[nH]1.

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

The InChIKey is KGTSHRRLMICMBS-DQEYMECFSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-29(2,3)37-28(36)35-17-5-7-25(35)27-32-19-23(34-27)15-13-21-10-8-20(9-11-21)12-14-22-18-31-26(33-22)24-6-4-16-30-24/h8-11,18-19,24-25,30H,4-7,12-17H2,1-3H3,(H,31,33)(H,32,34)/t24-,25-/m0/s1.

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

tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126599523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).