cyclopropyl-[(2S)-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]methanone

C33H34N6O3 — CID 67531327

About cyclopropyl-[(2S)-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]methanone

cyclopropyl-[(2S)-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]methanone (PubChem CID 67531327) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is cyclopropyl-[(2S)-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]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(2S)-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]methanone
• PubChem CID: 67531327
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: cyclopropyl-[(2S)-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]methanone
• SMILES: O=C(C1CC1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C33H34N6O3/c40-32(22-11-12-22)38-15-1-4-27(38)30-34-23-13-9-20(18-25(23)36-30)7-8-21-10-14-24-26(19-21)37-31(35-24)28-5-2-16-39(28)33(41)29-6-3-17-42-29/h9-10,13-14,18-19,22,27-29H,1-6,11-12,15-17H2,(H,34,36)(H,35,37)/t27-,28-,29+/m0/s1
• InChIKey: OLSDXODBNUIWOI-YTCPBCGMSA-N
• XLogP: 4.76
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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 cyclopropyl-[(2S)-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]methanone?

The IUPAC name of cyclopropyl-[(2S)-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]methanone (CID 67531327) is cyclopropyl-[(2S)-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]methanone.

What is the SMILES notation for cyclopropyl-[(2S)-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]methanone?

The canonical SMILES for cyclopropyl-[(2S)-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]methanone is O=C(C1CC1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of cyclopropyl-[(2S)-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]methanone?

The InChIKey is OLSDXODBNUIWOI-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H34N6O3/c40-32(22-11-12-22)38-15-1-4-27(38)30-34-23-13-9-20(18-25(23)36-30)7-8-21-10-14-24-26(19-21)37-31(35-24)28-5-2-16-39(28)33(41)29-6-3-17-42-29/h9-10,13-14,18-19,22,27-29H,1-6,11-12,15-17H2,(H,34,36)(H,35,37)/t27-,28-,29+/m0/s1.

What are the key properties of cyclopropyl-[(2S)-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]methanone?

cyclopropyl-[(2S)-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]methanone has a molecular weight of 562.67 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(2S)-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]methanone is sourced from PubChem (CID 67531327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).