2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid

C37H50N4O2 — CID 59076705

IUPAC2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C37H50N4O2/c1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33/h3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t31-,34?,35-/m1/s1
InChIKeyVVUJOXABTRQYMR-OWBADFNGSA-N
MW582.83 g/mol
LogP6.95
Rot. Bonds11

About 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid (PubChem CID 59076705) has the molecular formula C37H50N4O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
PubChem CID59076705
Molecular FormulaC37H50N4O2
Molecular Weight582.83 g/mol
Exact Mass582.39
IUPAC Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C37H50N4O2/c1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33/h3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t31-,34?,35-/m1/s1
InChIKeyVVUJOXABTRQYMR-OWBADFNGSA-N
XLogP6.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
CID 59076683
(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
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664134
(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-[[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,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
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
(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
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)-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-[[(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
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid?
The IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid (CID 59076705) is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid?
The InChIKey is VVUJOXABTRQYMR-OWBADFNGSA-N. The full InChI is InChI=1S/C37H50N4O2/c1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33/h3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t31-,34?,35-/m1/s1.
What are the key properties of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid?
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid has a molecular weight of 582.83 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid is sourced from PubChem (CID 59076705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).