tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C31H32N6O2 — CID 143939555

About tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 143939555) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 143939555
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C#CC#Cc3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C31H32N6O2/c1-31(2,3)39-30(38)37-17-7-11-27(37)29-34-23-15-13-21(19-26(23)36-29)9-5-4-8-20-12-14-22-25(18-20)35-28(33-22)24-10-6-16-32-24/h12-15,18-19,24,27,32H,6-7,10-11,16-17H2,1-3H3,(H,33,35)(H,34,36)/t24-,27-/m0/s1
• InChIKey: XDWLIMSMBFKNTR-IGKIAQTJSA-N
• XLogP: 5.34
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 143939555) is tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C#CC#Cc3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XDWLIMSMBFKNTR-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-31(2,3)39-30(38)37-17-7-11-27(37)29-34-23-15-13-21(19-26(23)36-29)9-5-4-8-20-12-14-22-25(18-20)35-28(33-22)24-10-6-16-32-24/h12-15,18-19,24,27,32H,6-7,10-11,16-17H2,1-3H3,(H,33,35)(H,34,36)/t24-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143939555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).