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

C58H67N7O2 — CID 87321386

IUPAC4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal
SMILESCC(CN1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6CC(C)C(C=O)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C=O)c1ccccc1
InChIInChI=1S/C58H67N7O2/c1-38(46(36-66)40-14-8-6-9-15-40)34-63-30-12-18-54(63)56-59-48-26-20-42(32-50(48)61-56)52-28-29-53(65(52)45-24-22-44(23-25-45)58(3,4)5)43-21-27-49-51(33-43)62-57(60-49)55-19-13-31-64(55)35-39(2)47(37-67)41-16-10-7-11-17-41/h6-11,14-17,20-27,32-33,36-39,46-47,52-55H,12-13,18-19,28-31,34-35H2,1-5H3,(H,59,61)(H,60,62)/t38?,39?,46?,47?,52-,53-,54+,55+/m1/s1
InChIKeyAEMFRMARMWLJAH-IKNBJBDYSA-N
MW894.22 g/mol
LogP12.33
Rot. Bonds15

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

4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal (PubChem CID 87321386) has the molecular formula C58H67N7O2 and a molecular weight of 894.22 g/mol. Its IUPAC name is 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal.

Molecular Properties

Compound Name4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal
PubChem CID87321386
Molecular FormulaC58H67N7O2
Molecular Weight894.22 g/mol
Exact Mass893.54
IUPAC Name4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal
SMILESCC(CN1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6CC(C)C(C=O)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C=O)c1ccccc1
InChIInChI=1S/C58H67N7O2/c1-38(46(36-66)40-14-8-6-9-15-40)34-63-30-12-18-54(63)56-59-48-26-20-42(32-50(48)61-56)52-28-29-53(65(52)45-24-22-44(23-25-45)58(3,4)5)43-21-27-49-51(33-43)62-57(60-49)55-19-13-31-64(55)35-39(2)47(37-67)41-16-10-7-11-17-41/h6-11,14-17,20-27,32-33,36-39,46-47,52-55H,12-13,18-19,28-31,34-35H2,1-5H3,(H,59,61)(H,60,62)/t38?,39?,46?,47?,52-,53-,54+,55+/m1/s1
InChIKeyAEMFRMARMWLJAH-IKNBJBDYSA-N
XLogP12.33
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal?
The IUPAC name of 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal (CID 87321386) is 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal.
What is the SMILES notation for 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal?
The canonical SMILES for 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal is CC(CN1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6CC(C)C(C=O)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C=O)c1ccccc1.
What is the InChIKey of 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal?
The InChIKey is AEMFRMARMWLJAH-IKNBJBDYSA-N. The full InChI is InChI=1S/C58H67N7O2/c1-38(46(36-66)40-14-8-6-9-15-40)34-63-30-12-18-54(63)56-59-48-26-20-42(32-50(48)61-56)52-28-29-53(65(52)45-24-22-44(23-25-45)58(3,4)5)43-21-27-49-51(33-43)62-57(60-49)55-19-13-31-64(55)35-39(2)47(37-67)41-16-10-7-11-17-41/h6-11,14-17,20-27,32-33,36-39,46-47,52-55H,12-13,18-19,28-31,34-35H2,1-5H3,(H,59,61)(H,60,62)/t38?,39?,46?,47?,52-,53-,54+,55+/m1/s1.
What are the key properties of 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal?
4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal has a molecular weight of 894.22 g/mol, XLogP of 12.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-methyl-4-oxo-3-phenylbutyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-phenylbutanal is sourced from PubChem (CID 87321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).