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

C35H46N4O2 — CID 44565761

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-2-31-34(37-33(36-31)21-26-10-5-3-6-11-26)28-16-18-38(19-17-28)22-29-23-39(24-30(29)27-14-7-4-8-15-27)32(35(40)41)20-25-12-9-13-25/h3-8,10-11,14-15,25,28-30,32H,2,9,12-13,16-24H2,1H3,(H,36,37)(H,40,41)/t29-,30+,32+/m0/s1
InChIKeyLVGIIMUKRFZJRI-XAGDYJCDSA-N
MW554.78 g/mol
LogP6.10
Rot. Bonds11

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

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 44565761) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 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-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID44565761
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-2-31-34(37-33(36-31)21-26-10-5-3-6-11-26)28-16-18-38(19-17-28)22-29-23-39(24-30(29)27-14-7-4-8-15-27)32(35(40)41)20-25-12-9-13-25/h3-8,10-11,14-15,25,28-30,32H,2,9,12-13,16-24H2,1H3,(H,36,37)(H,40,41)/t29-,30+,32+/m0/s1
InChIKeyLVGIIMUKRFZJRI-XAGDYJCDSA-N
XLogP6.10
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.10
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-phenylpyrrolidin-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-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 44565761) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is CCc1[nH]c(Cc2ccccc2)nc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is LVGIIMUKRFZJRI-XAGDYJCDSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-2-31-34(37-33(36-31)21-26-10-5-3-6-11-26)28-16-18-38(19-17-28)22-29-23-39(24-30(29)27-14-7-4-8-15-27)32(35(40)41)20-25-12-9-13-25/h3-8,10-11,14-15,25,28-30,32H,2,9,12-13,16-24H2,1H3,(H,36,37)(H,40,41)/t29-,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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 554.78 g/mol, XLogP of 6.10, 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-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 44565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).