2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C48H48Cl2N8O2 — CID 67889138

IUPAC2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)C(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(c6ccc(Cl)cc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C48H48Cl2N8O2/c1-55(2)43(31-13-19-35(49)20-14-31)47(59)57-25-5-7-41(57)45-51-37-23-17-33(27-39(37)53-45)29-9-11-30(12-10-29)34-18-24-38-40(28-34)54-46(52-38)42-8-6-26-58(42)48(60)44(56(3)4)32-15-21-36(50)22-16-32/h9-24,27-28,41-44H,5-8,25-26H2,1-4H3,(H,51,53)(H,52,54)/t41-,42-,43?,44?/m0/s1
InChIKeyGJTPPAYFLLSGAO-GCGBLBKRSA-N
MW839.87 g/mol
LogP10.01
Rot. Bonds10

About 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 67889138) has the molecular formula C48H48Cl2N8O2 and a molecular weight of 839.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID67889138
Molecular FormulaC48H48Cl2N8O2
Molecular Weight839.87 g/mol
Exact Mass838.33
IUPAC Name2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)C(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(c6ccc(Cl)cc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C48H48Cl2N8O2/c1-55(2)43(31-13-19-35(49)20-14-31)47(59)57-25-5-7-41(57)45-51-37-23-17-33(27-39(37)53-45)29-9-11-30(12-10-29)34-18-24-38-40(28-34)54-46(52-38)42-8-6-26-58(42)48(60)44(56(3)4)32-15-21-36(50)22-16-32/h9-24,27-28,41-44H,5-8,25-26H2,1-4H3,(H,51,53)(H,52,54)/t41-,42-,43?,44?/m0/s1
InChIKeyGJTPPAYFLLSGAO-GCGBLBKRSA-N
XLogP10.01
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.87
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 67889138) is 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CN(C)C(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(c6ccc(Cl)cc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is GJTPPAYFLLSGAO-GCGBLBKRSA-N. The full InChI is InChI=1S/C48H48Cl2N8O2/c1-55(2)43(31-13-19-35(49)20-14-31)47(59)57-25-5-7-41(57)45-51-37-23-17-33(27-39(37)53-45)29-9-11-30(12-10-29)34-18-24-38-40(28-34)54-46(52-38)42-8-6-26-58(42)48(60)44(56(3)4)32-15-21-36(50)22-16-32/h9-24,27-28,41-44H,5-8,25-26H2,1-4H3,(H,51,53)(H,52,54)/t41-,42-,43?,44?/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 839.87 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 67889138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).