[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C38H40N6O4 — CID 46869079

About [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 46869079) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
• PubChem CID: 46869079
• Molecular Formula: C38H40N6O4
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.31
• IUPAC Name: [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
• SMILES: O=C([C@@H]1CCCO1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H]6CCCO6)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C38H40N6O4/c45-37(33-7-3-19-47-33)43-17-1-5-31(43)35-39-27-15-13-25(21-29(27)41-35)23-9-11-24(12-10-23)26-14-16-28-30(22-26)42-36(40-28)32-6-2-18-44(32)38(46)34-8-4-20-48-34/h9-16,21-22,31-34H,1-8,17-20H2,(H,39,41)(H,40,42)/t31-,32-,33-,34-/m0/s1
• InChIKey: CUGIKVKGWOFIAS-CUPIEXAXSA-N
• XLogP: 6.46
• 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	644.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The IUPAC name of [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 46869079) is [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

What is the SMILES notation for [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The canonical SMILES for [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H]6CCCO6)[nH]c5c4)cc3)cc2[nH]1.

What is the InChIKey of [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The InChIKey is CUGIKVKGWOFIAS-CUPIEXAXSA-N. The full InChI is InChI=1S/C38H40N6O4/c45-37(33-7-3-19-47-33)43-17-1-5-31(43)35-39-27-15-13-25(21-29(27)41-35)23-9-11-24(12-10-23)26-14-16-28-30(22-26)42-36(40-28)32-6-2-18-44(32)38(46)34-8-4-20-48-34/h9-16,21-22,31-34H,1-8,17-20H2,(H,39,41)(H,40,42)/t31-,32-,33-,34-/m0/s1.

What are the key properties of [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 644.78 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 46869079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).