2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C41H37N7O3 — CID 44814740

IUPAC2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cc2[nH]1
InChIInChI=1S/C41H37N7O3/c49-37(21-26-9-3-1-4-10-26)47-19-7-13-34(47)39-43-30-17-15-28(23-32(30)45-39)36-25-42-41(51-36)29-16-18-31-33(24-29)46-40(44-31)35-14-8-20-48(35)38(50)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,34-35H,7-8,13-14,19-22H2,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeyIJODICVVCAZVOO-PXLJZGITSA-N
MW675.79 g/mol
LogP7.57
Rot. Bonds8

About 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 44814740) has the molecular formula C41H37N7O3 and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID44814740
Molecular FormulaC41H37N7O3
Molecular Weight675.79 g/mol
Exact Mass675.30
IUPAC Name2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cc2[nH]1
InChIInChI=1S/C41H37N7O3/c49-37(21-26-9-3-1-4-10-26)47-19-7-13-34(47)39-43-30-17-15-28(23-32(30)45-39)36-25-42-41(51-36)29-16-18-31-33(24-29)46-40(44-31)35-14-8-20-48(35)38(50)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,34-35H,7-8,13-14,19-22H2,(H,43,45)(H,44,46)/t34-,35-/m0/s1
InChIKeyIJODICVVCAZVOO-PXLJZGITSA-N
XLogP7.57
TPSA124.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 44814740) is 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cc2[nH]1.
What is the InChIKey of 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is IJODICVVCAZVOO-PXLJZGITSA-N. The full InChI is InChI=1S/C41H37N7O3/c49-37(21-26-9-3-1-4-10-26)47-19-7-13-34(47)39-43-30-17-15-28(23-32(30)45-39)36-25-42-41(51-36)29-16-18-31-33(24-29)46-40(44-31)35-14-8-20-48(35)38(50)22-27-11-5-2-6-12-27/h1-6,9-12,15-18,23-25,34-35H,7-8,13-14,19-22H2,(H,43,45)(H,44,46)/t34-,35-/m0/s1.
What are the key properties of 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 675.79 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44814740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).