(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H43N3O2 — CID 59963179

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H43N3O2/c34-21-29-14-5-4-11-27(29)15-7-8-25-16-18-35(19-17-25)22-30-23-36(24-31(30)28-12-2-1-3-13-28)32(33(37)38)20-26-9-6-10-26/h1-5,11-14,25-26,30-32H,6-10,15-20,22-24H2,(H,37,38)/t30-,31+,32+/m0/s1
InChIKeyBKLPYZQTAUXTBL-DCMFLLSESA-N
MW513.73 g/mol
LogP5.95
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 59963179) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID59963179
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H43N3O2/c34-21-29-14-5-4-11-27(29)15-7-8-25-16-18-35(19-17-25)22-30-23-36(24-31(30)28-12-2-1-3-13-28)32(33(37)38)20-26-9-6-10-26/h1-5,11-14,25-26,30-32H,6-10,15-20,22-24H2,(H,37,38)/t30-,31+,32+/m0/s1
InChIKeyBKLPYZQTAUXTBL-DCMFLLSESA-N
XLogP5.95
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501046
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
3-methyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}butanoic acid
CID 501056
2-cyclobutyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501060
(R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 501062
2-cyclopentyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501063
(R)-3-cyclobutyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)propanoic acid
CID 10347790
(R)-Cyclohexyl-((3S,4S)-3-{4-[3,3-difluoro-3-(4-fluoro-phenyl)-propyl]-piperidin-1-ylmethyl}-4-phenyl-pyrrolidin-1-yl)-acetic acid
CID 20672362
(R)-2-[(S)-3-{4-[3-(4-Cyano-phenyl)-propyl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 20672370
(R)-3-Cyclobutyl-2-{(S)-3-(3-fluoro-phenyl)-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20672386
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(3-(4-(trifluoromethyl)phenyl)propyl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44273830
(R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[3-(4-fluoro-phenyl)-propyl]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44273960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 59963179) is (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is N#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is BKLPYZQTAUXTBL-DCMFLLSESA-N. The full InChI is InChI=1S/C33H43N3O2/c34-21-29-14-5-4-11-27(29)15-7-8-25-16-18-35(19-17-25)22-30-23-36(24-31(30)28-12-2-1-3-13-28)32(33(37)38)20-26-9-6-10-26/h1-5,11-14,25-26,30-32H,6-10,15-20,22-24H2,(H,37,38)/t30-,31+,32+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 513.73 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 59963179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).