2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C41H37N7O3 — CID 44814557

IUPAC2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCC1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cccc2[nH]1
InChIInChI=1S/C41H37N7O3/c49-36(22-26-10-3-1-4-11-26)47-20-8-16-33(47)39-43-30-19-18-28(24-32(30)45-39)35-25-42-41(51-35)29-14-7-15-31-38(29)46-40(44-31)34-17-9-21-48(34)37(50)23-27-12-5-2-6-13-27/h1-7,10-15,18-19,24-25,33-34H,8-9,16-17,20-23H2,(H,43,45)(H,44,46)/t33-,34?/m0/s1
InChIKeyHNSANIQTYGTRED-CDRRMRQFSA-N
MW675.79 g/mol
LogP7.57
Rot. Bonds8

About 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 44814557) has the molecular formula C41H37N7O3 and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID44814557
Molecular FormulaC41H37N7O3
Molecular Weight675.79 g/mol
Exact Mass675.30
IUPAC Name2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCC1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cccc2[nH]1
InChIInChI=1S/C41H37N7O3/c49-36(22-26-10-3-1-4-11-26)47-20-8-16-33(47)39-43-30-19-18-28(24-32(30)45-39)35-25-42-41(51-35)29-14-7-15-31-38(29)46-40(44-31)34-17-9-21-48(34)37(50)23-27-12-5-2-6-13-27/h1-7,10-15,18-19,24-25,33-34H,8-9,16-17,20-23H2,(H,43,45)(H,44,46)/t33-,34?/m0/s1
InChIKeyHNSANIQTYGTRED-CDRRMRQFSA-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-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67531105
N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 118249745
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(1S,3S,5R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 67537403
1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 123665558
(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 59237070
1-[4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 95807216
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 59450004
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 51270059
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405874
N-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405873
3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 25390312

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 44814557) is 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCCC1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)o3)cccc2[nH]1.
What is the InChIKey of 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HNSANIQTYGTRED-CDRRMRQFSA-N. The full InChI is InChI=1S/C41H37N7O3/c49-36(22-26-10-3-1-4-11-26)47-20-8-16-33(47)39-43-30-19-18-28(24-32(30)45-39)35-25-42-41(51-35)29-14-7-15-31-38(29)46-40(44-31)34-17-9-21-48(34)37(50)23-27-12-5-2-6-13-27/h1-7,10-15,18-19,24-25,33-34H,8-9,16-17,20-23H2,(H,43,45)(H,44,46)/t33-,34?/m0/s1.
What are the key properties of 2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-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-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44814557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).