tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate

C37H43ClN6O4 — CID 155068742

About tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 155068742) has the molecular formula C37H43ClN6O4 and a molecular weight of 671.24 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 155068742
• Molecular Formula: C37H43ClN6O4
• Molecular Weight: 671.24 g/mol
• Exact Mass: 670.30
• IUPAC Name: tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3cc4[nH]c(C5(C)CCCN5C(=O)OC(C)(C)C)nc4cc3Cl)cc2)[nH]1
• InChI: InChI=1S/C37H43ClN6O4/c1-35(2,3)47-33(45)43-18-8-10-30(43)31-39-22-29(40-31)24-14-11-23(12-15-24)13-16-25-20-27-28(21-26(25)38)42-32(41-27)37(7)17-9-19-44(37)34(46)48-36(4,5)6/h11-12,14-15,20-22,30H,8-10,17-19H2,1-7H3,(H,39,40)(H,41,42)/t30-,37?/m0/s1
• InChIKey: PHVXCWGPJGDOJY-RFPXNCDYSA-N
• XLogP: 8.32
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate (CID 155068742) is tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3cc4[nH]c(C5(C)CCCN5C(=O)OC(C)(C)C)nc4cc3Cl)cc2)[nH]1.

What is the InChIKey of tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is PHVXCWGPJGDOJY-RFPXNCDYSA-N. The full InChI is InChI=1S/C37H43ClN6O4/c1-35(2,3)47-33(45)43-18-8-10-30(43)31-39-22-29(40-31)24-14-11-23(12-15-24)13-16-25-20-27-28(21-26(25)38)42-32(41-27)37(7)17-9-19-44(37)34(46)48-36(4,5)6/h11-12,14-15,20-22,30H,8-10,17-19H2,1-7H3,(H,39,40)(H,41,42)/t30-,37?/m0/s1.

What are the key properties of tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 671.24 g/mol, XLogP of 8.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-chloro-6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155068742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).