(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C35H45FN4O2 — CID 3010275

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O2/c1-2-31-34(38-33(37-31)19-25-8-4-3-5-9-25)26-14-16-39(17-15-26)21-28-22-40(32(35(41)42)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,37,38)(H,41,42)/t28-,30+,32+/m0/s1
InChIKeyDMVQIIYWBFYARK-QTKNLHBISA-N
MW572.77 g/mol
LogP6.24
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 3010275) has the molecular formula C35H45FN4O2 and a molecular weight of 572.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID3010275
Molecular FormulaC35H45FN4O2
Molecular Weight572.77 g/mol
Exact Mass572.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O2/c1-2-31-34(38-33(37-31)19-25-8-4-3-5-9-25)26-14-16-39(17-15-26)21-28-22-40(32(35(41)42)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,37,38)(H,41,42)/t28-,30+,32+/m0/s1
InChIKeyDMVQIIYWBFYARK-QTKNLHBISA-N
XLogP6.24
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 3010275) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is CCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is DMVQIIYWBFYARK-QTKNLHBISA-N. The full InChI is InChI=1S/C35H45FN4O2/c1-2-31-34(38-33(37-31)19-25-8-4-3-5-9-25)26-14-16-39(17-15-26)21-28-22-40(32(35(41)42)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,37,38)(H,41,42)/t28-,30+,32+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 572.77 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 3010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).