(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

C36H49FN4O2 — CID 59076726

IUPAC(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
SMILESCC[C@@H](C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H49FN4O2/c1-5-25(3)35(36(42)43)39(4)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-40-17-15-27(16-18-40)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t25-,29-,32+,33-,35-/m1/s1
InChIKeyKNNRQXPXGHTHJX-QLKZVJFISA-N
MW588.81 g/mol
LogP6.81
Rot. Bonds12

About (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

(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 (PubChem CID 59076726) has the molecular formula C36H49FN4O2 and a molecular weight of 588.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59076726
Molecular FormulaC36H49FN4O2
Molecular Weight588.81 g/mol
Exact Mass588.38
IUPAC Name(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
SMILESCC[C@@H](C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H49FN4O2/c1-5-25(3)35(36(42)43)39(4)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-40-17-15-27(16-18-40)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t25-,29-,32+,33-,35-/m1/s1
InChIKeyKNNRQXPXGHTHJX-QLKZVJFISA-N
XLogP6.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-[[(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)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076706
4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
CID 142033394
(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
(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (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?
The InChIKey is KNNRQXPXGHTHJX-QLKZVJFISA-N. The full InChI is InChI=1S/C36H49FN4O2/c1-5-25(3)35(36(42)43)39(4)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-40-17-15-27(16-18-40)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t25-,29-,32+,33-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.81 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59076726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).