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

C34H44N4O2 — CID 3010261

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(30(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)31-21-35-32(36-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,30+,33+/m0/s1
InChIKeyOTLSHAWTFXPHJG-AARCXHMLSA-N
MW540.75 g/mol
LogP5.93
Rot. Bonds9

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

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 3010261) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID3010261
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(30(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)31-21-35-32(36-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,30+,33+/m0/s1
InChIKeyOTLSHAWTFXPHJG-AARCXHMLSA-N
XLogP5.93
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 3010261) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is OTLSHAWTFXPHJG-AARCXHMLSA-N. The full InChI is InChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(30(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)31-21-35-32(36-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,30+,33+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 540.75 g/mol, XLogP of 5.93, 9 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-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 3010261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).