(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

C98H129F5N8O6 — CID 90927380

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCn3cnc4ccccc43)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H46N4O2.C32H41F3N2O2.C32H42F2N2O2/c1-25-7-4-11-28(19-25)30-23-38(33(34(39)40)20-27-8-5-9-27)22-29(30)21-36-17-14-26(15-18-36)10-6-16-37-24-35-31-12-2-3-13-32(31)37;33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24;33-32(34,28-12-5-2-6-13-28)17-14-24-15-18-35(19-16-24)21-27-22-36(23-29(27)26-10-3-1-4-11-26)30(31(37)38)20-25-8-7-9-25/h2-4,7,11-13,19,24,26-27,29-30,33H,5-6,8-10,14-18,20-23H2,1H3,(H,39,40);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,37,38)/t29-,30+,33+;26-,29+,30+;27-,29+,30?/m000/s1
InChIKeyIILUCUNJWNZSJC-NLXQBEDTSA-N
MW1610.15 g/mol
LogP19.59
Rot. Bonds33

About (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (PubChem CID 90927380) has the molecular formula C98H129F5N8O6 and a molecular weight of 1610.15 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
PubChem CID90927380
Molecular FormulaC98H129F5N8O6
Molecular Weight1610.15 g/mol
Exact Mass1609.00
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCn3cnc4ccccc43)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H46N4O2.C32H41F3N2O2.C32H42F2N2O2/c1-25-7-4-11-28(19-25)30-23-38(33(34(39)40)20-27-8-5-9-27)22-29(30)21-36-17-14-26(15-18-36)10-6-16-37-24-35-31-12-2-3-13-32(31)37;33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24;33-32(34,28-12-5-2-6-13-28)17-14-24-15-18-35(19-16-24)21-27-22-36(23-29(27)26-10-3-1-4-11-26)30(31(37)38)20-25-8-7-9-25/h2-4,7,11-13,19,24,26-27,29-30,33H,5-6,8-10,14-18,20-23H2,1H3,(H,39,40);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,37,38)/t29-,30+,33+;26-,29+,30+;27-,29+,30?/m000/s1
InChIKeyIILUCUNJWNZSJC-NLXQBEDTSA-N
XLogP19.59
TPSA149.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.15
LogP ≤ 519.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

(R)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 20672384
(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
(R)-[(3S,4S)-3-(4-Benzoimidazol-1-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 20664156
(R)-{(3S,4S)-3-[4-(2-Benzoimidazol-1-yl-ethyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 44401686
(R)-[(3S,4S)-3-(4-Benzoimidazol-1-ylmethyl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 44401765
(2R)-2-[(4S)-3-[[4-(benzimidazol-1-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
CID 5276924
(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
CID 5276925
(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
CID 5276926
(2R)-2-[(4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid
CID 5276927
(2R)-2-[(3R,4S)-3-[[7-(benzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 10281642
alpha-(R)-(3-(S)-((4-(5-Fluoro-benzoimidazol-1-yl)-piperidin-1-ylmethyl))-4-(S)-phenylpyrrolidin-1-yl)-cyclohexaneacetic acid
CID 20664142
alpha-(R)-(3-(S)-((4-Benzoimidazol-1-yl-piperidin-1-yl)methyl)-4-(S)-(3-fluorophenyl)pyrrolidin-1-yl)-3-cyclobutylpropionic Acid
CID 20664155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (CID 90927380) is (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCn3cnc4ccccc43)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The InChIKey is IILUCUNJWNZSJC-NLXQBEDTSA-N. The full InChI is InChI=1S/C34H46N4O2.C32H41F3N2O2.C32H42F2N2O2/c1-25-7-4-11-28(19-25)30-23-38(33(34(39)40)20-27-8-5-9-27)22-29(30)21-36-17-14-26(15-18-36)10-6-16-37-24-35-31-12-2-3-13-32(31)37;33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24;33-32(34,28-12-5-2-6-13-28)17-14-24-15-18-35(19-16-24)21-27-22-36(23-29(27)26-10-3-1-4-11-26)30(31(37)38)20-25-8-7-9-25/h2-4,7,11-13,19,24,26-27,29-30,33H,5-6,8-10,14-18,20-23H2,1H3,(H,39,40);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,37,38)/t29-,30+,33+;26-,29+,30+;27-,29+,30?/m000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid has a molecular weight of 1610.15 g/mol, XLogP of 19.59, 33 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 90927380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).