tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C37H45ClN6O4 — CID 155068670

About tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155068670) has the molecular formula C37H45ClN6O4 and a molecular weight of 673.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 155068670
• Molecular Formula: C37H45ClN6O4
• Molecular Weight: 673.26 g/mol
• Exact Mass: 672.32
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCCN(C(=O)OC(C)(C)C)C(C)c1nc2cc(Cl)c(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C37H45ClN6O4/c1-9-18-43(34(45)47-36(3,4)5)23(2)32-40-28-20-26(27(38)21-29(28)41-32)17-14-24-12-15-25(16-13-24)30-22-39-33(42-30)31-11-10-19-44(31)35(46)48-37(6,7)8/h12-13,15-16,20-23,31H,9-11,18-19H2,1-8H3,(H,39,42)(H,40,41)/t23?,31-/m0/s1
• InChIKey: NCVDKSMSXDQPDG-HPTWYVLESA-N
• XLogP: 8.79
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.26
LogP ≤ 5	8.79
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 (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 155068670) is tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CCCN(C(=O)OC(C)(C)C)C(C)c1nc2cc(Cl)c(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is NCVDKSMSXDQPDG-HPTWYVLESA-N. The full InChI is InChI=1S/C37H45ClN6O4/c1-9-18-43(34(45)47-36(3,4)5)23(2)32-40-28-20-26(27(38)21-29(28)41-32)17-14-24-12-15-25(16-13-24)30-22-39-33(42-30)31-11-10-19-44(31)35(46)48-37(6,7)8/h12-13,15-16,20-23,31H,9-11,18-19H2,1-8H3,(H,39,42)(H,40,41)/t23?,31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 673.26 g/mol, XLogP of 8.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[2-[6-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155068670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).