1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

C38H38N6O4 — CID 67530670

About 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 67530670) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
• PubChem CID: 67530670
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
• SMILES: O=C(CCOc1ccccc1)N1CCCC1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C38H38N6O4/c45-35(18-22-47-27-7-2-1-3-8-27)43-19-4-9-32(43)36-39-28-16-14-25(23-30(28)41-36)12-13-26-15-17-29-31(24-26)42-37(40-29)33-10-5-20-44(33)38(46)34-11-6-21-48-34/h1-3,7-8,14-17,23-24,32-34H,4-6,9-11,18-22H2,(H,39,41)(H,40,42)/t32?,33-,34+/m0/s1
• InChIKey: BRSQAOTYXVQFNI-PRIWKQAOSA-N
• XLogP: 5.81
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.81
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 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?

The IUPAC name of 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 67530670) is 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.

What is the SMILES notation for 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?

The canonical SMILES for 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCCC1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?

The InChIKey is BRSQAOTYXVQFNI-PRIWKQAOSA-N. The full InChI is InChI=1S/C38H38N6O4/c45-35(18-22-47-27-7-2-1-3-8-27)43-19-4-9-32(43)36-39-28-16-14-25(23-30(28)41-36)12-13-26-15-17-29-31(24-26)42-37(40-29)33-10-5-20-44(33)38(46)34-11-6-21-48-34/h1-3,7-8,14-17,23-24,32-34H,4-6,9-11,18-22H2,(H,39,41)(H,40,42)/t32?,33-,34+/m0/s1.

What are the key properties of 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?

1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 642.76 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 67530670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).