3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

C33H44N4O2 — CID 20664134

IUPAC3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C(C)(C)CC(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)22-28-23-36(33(2,3)21-32(38)39)24-30(28)26-13-9-6-10-14-26/h5-14,20,27-28,30H,4,15-19,21-24H2,1-3H3,(H,38,39)/t28-,30+/m0/s1
InChIKeyZASMXIKNHKWKOQ-MFMCTBQISA-N
MW528.74 g/mol
LogP5.64
Rot. Bonds10

About 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 20664134) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID20664134
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C(C)(C)CC(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)22-28-23-36(33(2,3)21-32(38)39)24-30(28)26-13-9-6-10-14-26/h5-14,20,27-28,30H,4,15-19,21-24H2,1-3H3,(H,38,39)/t28-,30+/m0/s1
InChIKeyZASMXIKNHKWKOQ-MFMCTBQISA-N
XLogP5.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
CID 70126698
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-ethynylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516265
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-2-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516231
2-[3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664349
(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516248
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
CID 18686183
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516210

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (CID 20664134) is 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C(C)(C)CC(=O)O)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is ZASMXIKNHKWKOQ-MFMCTBQISA-N. The full InChI is InChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)22-28-23-36(33(2,3)21-32(38)39)24-30(28)26-13-9-6-10-14-26/h5-14,20,27-28,30H,4,15-19,21-24H2,1-3H3,(H,38,39)/t28-,30+/m0/s1.
What are the key properties of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 528.74 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 20664134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).