(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C33H44N4O2 — CID 5276926

IUPAC(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H44N4O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39)/t28?,29-,32-/m1/s1
InChIKeyYMRAFUPPFPFNJB-FPJIYODLSA-N
MW528.74 g/mol
LogP5.89
Rot. Bonds9

About (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 5276926) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID5276926
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H44N4O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39)/t28?,29-,32-/m1/s1
InChIKeyYMRAFUPPFPFNJB-FPJIYODLSA-N
XLogP5.89
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bilastine
CID 185460
methyl 2-(4-fluorophenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetate
CID 44205000
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
(R)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 20672384
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401488
(2R)-Cyclohexyl((3S,4S)-3-phenyl-4-{[4-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl)acetic acid
CID 3010258
2-(2,6-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 10348408
2-(2,3-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 10438399
2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)-2-phenylacetic acid
CID 25256857
(4-Fluorophenyl)(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)acetic acid
CID 44573338
methyl 2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)-2-phenylacetate
CID 44573340
methyl 2-(2,3-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetate
CID 44573341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 5276926) is (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is YMRAFUPPFPFNJB-FPJIYODLSA-N. The full InChI is InChI=1S/C33H44N4O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39)/t28?,29-,32-/m1/s1.
What are the key properties of (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 528.74 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 5276926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).