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

C40H36N6O2 — CID 44817145

IUPAC2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C40H36N6O2/c47-37(25-27-9-3-1-4-10-27)45-21-7-13-35(45)39-41-31-19-17-29(23-33(31)43-39)15-16-30-18-20-32-34(24-30)44-40(42-32)36-14-8-22-46(36)38(48)26-28-11-5-2-6-12-28/h1-6,9-12,17-20,23-24,35-36H,7-8,13-14,21-22,25-26H2,(H,41,43)(H,42,44)/t35-,36-/m0/s1
InChIKeyICTCMYDEXITFNX-ZPGRZCPFSA-N
MW632.77 g/mol
LogP6.65
Rot. Bonds6

About 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 44817145) has the molecular formula C40H36N6O2 and a molecular weight of 632.77 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]ethynyl]-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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID44817145
Molecular FormulaC40H36N6O2
Molecular Weight632.77 g/mol
Exact Mass632.29
IUPAC Name2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C40H36N6O2/c47-37(25-27-9-3-1-4-10-27)45-21-7-13-35(45)39-41-31-19-17-29(23-33(31)43-39)15-16-30-18-20-32-34(24-30)44-40(42-32)36-14-8-22-46(36)38(48)26-28-11-5-2-6-12-28/h1-6,9-12,17-20,23-24,35-36H,7-8,13-14,21-22,25-26H2,(H,41,43)(H,42,44)/t35-,36-/m0/s1
InChIKeyICTCMYDEXITFNX-ZPGRZCPFSA-N
XLogP6.65
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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]ethynyl]-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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 44817145) is 2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-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]ethynyl]-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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]c4c3)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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ICTCMYDEXITFNX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H36N6O2/c47-37(25-27-9-3-1-4-10-27)45-21-7-13-35(45)39-41-31-19-17-29(23-33(31)43-39)15-16-30-18-20-32-34(24-30)44-40(42-32)36-14-8-22-46(36)38(48)26-28-11-5-2-6-12-28/h1-6,9-12,17-20,23-24,35-36H,7-8,13-14,21-22,25-26H2,(H,41,43)(H,42,44)/t35-,36-/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]ethynyl]-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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 632.77 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44817145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).