(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

C37H38N8O3 — CID 59236983

IUPAC(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cccc2[nH]1
InChIInChI=1S/C37H38N8O3/c1-22(46)44-18-8-14-29(44)35-40-27-13-7-12-25(32(27)42-35)36-38-21-31(48-36)24-16-17-26-28(20-24)41-34(39-26)30-15-9-19-45(30)37(47)33(43(2)3)23-10-5-4-6-11-23/h4-7,10-13,16-17,20-21,29-30,33H,8-9,14-15,18-19H2,1-3H3,(H,39,41)(H,40,42)/t29-,30-,33+/m0/s1
InChIKeyAKTZKFFAVIOFFB-WSZLSEGOSA-N
MW642.76 g/mol
LogP6.41
Rot. Bonds7

About (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 59236983) has the molecular formula C37H38N8O3 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
PubChem CID59236983
Molecular FormulaC37H38N8O3
Molecular Weight642.76 g/mol
Exact Mass642.31
IUPAC Name(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cccc2[nH]1
InChIInChI=1S/C37H38N8O3/c1-22(46)44-18-8-14-29(44)35-40-27-13-7-12-25(32(27)42-35)36-38-21-31(48-36)24-16-17-26-28(20-24)41-34(39-26)30-15-9-19-45(30)37(47)33(43(2)3)23-10-5-4-6-11-23/h4-7,10-13,16-17,20-21,29-30,33H,8-9,14-15,18-19H2,1-3H3,(H,39,41)(H,40,42)/t29-,30-,33+/m0/s1
InChIKeyAKTZKFFAVIOFFB-WSZLSEGOSA-N
XLogP6.41
TPSA127.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 59236983) is (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is CC(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cccc2[nH]1.
What is the InChIKey of (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The InChIKey is AKTZKFFAVIOFFB-WSZLSEGOSA-N. The full InChI is InChI=1S/C37H38N8O3/c1-22(46)44-18-8-14-29(44)35-40-27-13-7-12-25(32(27)42-35)36-38-21-31(48-36)24-16-17-26-28(20-24)41-34(39-26)30-15-9-19-45(30)37(47)33(43(2)3)23-10-5-4-6-11-23/h4-7,10-13,16-17,20-21,29-30,33H,8-9,14-15,18-19H2,1-3H3,(H,39,41)(H,40,42)/t29-,30-,33+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
(2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 642.76 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[6-[2-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 59236983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).