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

C32H42N4O2 — CID 5276925

IUPAC(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H42N4O2/c37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36/h1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38)/t27?,28-,31-/m1/s1
InChIKeySFODKQIDIFSVNS-CKAGIUACSA-N
MW514.71 g/mol
LogP5.50
Rot. Bonds8

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

(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 5276925) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID5276925
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H42N4O2/c37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36/h1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38)/t27?,28-,31-/m1/s1
InChIKeySFODKQIDIFSVNS-CKAGIUACSA-N
XLogP5.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bilastine
CID 185460
(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
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
(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
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6-fluoro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 10369469
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-phenyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20664149
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-trifluoromethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 44401760
(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
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-isobutyl-amino}-phenyl-acetic acid
CID 9982177
{Allyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10004112
{Cyclopropylmethyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10027636

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 5276925) is (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is SFODKQIDIFSVNS-CKAGIUACSA-N. The full InChI is InChI=1S/C32H42N4O2/c37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36/h1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38)/t27?,28-,31-/m1/s1.
What are the key properties of (2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 514.71 g/mol, XLogP of 5.50, 8 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-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 5276925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).