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

C33H43N3O2 — CID 59963187

IUPAC(2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](CC4CCC4)C(=O)O)C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C33H43N3O2/c34-21-28-14-12-25(13-15-28)6-4-7-26-16-18-35(19-17-26)22-30-23-36(24-31(30)29-10-2-1-3-11-29)32(33(37)38)20-27-8-5-9-27/h1-3,10-15,26-27,30-32H,4-9,16-20,22-24H2,(H,37,38)/t30-,31+,32-/m0/s1
InChIKeyRJXRJLQSLJMFGS-QAXCHELISA-N
MW513.73 g/mol
LogP5.95
Rot. Bonds11

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

(2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 59963187) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID59963187
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name(2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](CC4CCC4)C(=O)O)C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C33H43N3O2/c34-21-28-14-12-25(13-15-28)6-4-7-26-16-18-35(19-17-26)22-30-23-36(24-31(30)29-10-2-1-3-11-29)32(33(37)38)20-27-8-5-9-27/h1-3,10-15,26-27,30-32H,4-9,16-20,22-24H2,(H,37,38)/t30-,31+,32-/m0/s1
InChIKeyRJXRJLQSLJMFGS-QAXCHELISA-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

Analyze (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid 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 (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 59963187) is (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is N#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](CC4CCC4)C(=O)O)C[C@@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is RJXRJLQSLJMFGS-QAXCHELISA-N. The full InChI is InChI=1S/C33H43N3O2/c34-21-28-14-12-25(13-15-28)6-4-7-26-16-18-35(19-17-26)22-30-23-36(24-31(30)29-10-2-1-3-11-29)32(33(37)38)20-27-8-5-9-27/h1-3,10-15,26-27,30-32H,4-9,16-20,22-24H2,(H,37,38)/t30-,31+,32-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2S)-2-[(3S,4S)-3-[[4-[3-(4-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 (2S)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 59963187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).