3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal

C66H67N7O2 — CID 87320422

IUPAC3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal
SMILESCC(C)(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(C=O)(c5ccccc5)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4CC(C=O)(c4ccccc4)c4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C66H67N7O2/c1-64(2,3)48-30-32-53(33-31-48)73-58(46-28-34-54-56(40-46)69-62(67-54)60-26-16-38-71(60)42-65(44-74,49-18-8-4-9-19-49)50-20-10-5-11-21-50)36-37-59(73)47-29-35-55-57(41-47)70-63(68-55)61-27-17-39-72(61)43-66(45-75,51-22-12-6-13-23-51)52-24-14-7-15-25-52/h4-15,18-25,28-35,40-41,44-45,58-61H,16-17,26-27,36-39,42-43H2,1-3H3,(H,67,69)(H,68,70)/t58-,59-,60+,61+/m1/s1
InChIKeyVJFVLIWXPOHFSA-DYZNIXNGSA-N
MW990.31 g/mol
LogP13.46
Rot. Bonds15

About 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal

3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal (PubChem CID 87320422) has the molecular formula C66H67N7O2 and a molecular weight of 990.31 g/mol. Its IUPAC name is 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal.

Molecular Properties

Compound Name3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal
PubChem CID87320422
Molecular FormulaC66H67N7O2
Molecular Weight990.31 g/mol
Exact Mass989.54
IUPAC Name3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal
SMILESCC(C)(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(C=O)(c5ccccc5)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4CC(C=O)(c4ccccc4)c4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C66H67N7O2/c1-64(2,3)48-30-32-53(33-31-48)73-58(46-28-34-54-56(40-46)69-62(67-54)60-26-16-38-71(60)42-65(44-74,49-18-8-4-9-19-49)50-20-10-5-11-21-50)36-37-59(73)47-29-35-55-57(41-47)70-63(68-55)61-27-17-39-72(61)43-66(45-75,51-22-12-6-13-23-51)52-24-14-7-15-25-52/h4-15,18-25,28-35,40-41,44-45,58-61H,16-17,26-27,36-39,42-43H2,1-3H3,(H,67,69)(H,68,70)/t58-,59-,60+,61+/m1/s1
InChIKeyVJFVLIWXPOHFSA-DYZNIXNGSA-N
XLogP13.46
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.31
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal?
The IUPAC name of 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal (CID 87320422) is 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal.
What is the SMILES notation for 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal?
The canonical SMILES for 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal is CC(C)(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(C=O)(c5ccccc5)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4CC(C=O)(c4ccccc4)c4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal?
The InChIKey is VJFVLIWXPOHFSA-DYZNIXNGSA-N. The full InChI is InChI=1S/C66H67N7O2/c1-64(2,3)48-30-32-53(33-31-48)73-58(46-28-34-54-56(40-46)69-62(67-54)60-26-16-38-71(60)42-65(44-74,49-18-8-4-9-19-49)50-20-10-5-11-21-50)36-37-59(73)47-29-35-55-57(41-47)70-63(68-55)61-27-17-39-72(61)43-66(45-75,51-22-12-6-13-23-51)52-24-14-7-15-25-52/h4-15,18-25,28-35,40-41,44-45,58-61H,16-17,26-27,36-39,42-43H2,1-3H3,(H,67,69)(H,68,70)/t58-,59-,60+,61+/m1/s1.
What are the key properties of 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal?
3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal has a molecular weight of 990.31 g/mol, XLogP of 13.46, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(3-oxo-2,2-diphenylpropyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2,2-diphenylpropanal is sourced from PubChem (CID 87320422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).