(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C31H40N4O2 — CID 148692134

IUPAC(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3nc4ccccc4[nH]3)CC2)C1
InChIInChI=1S/C31H40N4O2/c36-31(37)29(23-11-5-2-6-12-23)35-20-25(26(21-35)22-9-3-1-4-10-22)19-34-17-15-24(16-18-34)30-32-27-13-7-8-14-28(27)33-30/h1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,33)(H,36,37)/t25-,26?,29+/m0/s1
InChIKeyNTRQFJGJSCYZNM-GXMVQEQZSA-N
MW500.69 g/mol
LogP5.49
Rot. Bonds7

About (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 148692134) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID148692134
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3nc4ccccc4[nH]3)CC2)C1
InChIInChI=1S/C31H40N4O2/c36-31(37)29(23-11-5-2-6-12-23)35-20-25(26(21-35)22-9-3-1-4-10-22)19-34-17-15-24(16-18-34)30-32-27-13-7-8-14-28(27)33-30/h1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,33)(H,36,37)/t25-,26?,29+/m0/s1
InChIKeyNTRQFJGJSCYZNM-GXMVQEQZSA-N
XLogP5.49
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664207
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 59958987
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159
2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672542
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20664142
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclohexylacetamide
CID 16810436
2-[3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664349
2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 18342595
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopentylacetamide
CID 16810435
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 159561398
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458292

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 148692134) is (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3nc4ccccc4[nH]3)CC2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is NTRQFJGJSCYZNM-GXMVQEQZSA-N. The full InChI is InChI=1S/C31H40N4O2/c36-31(37)29(23-11-5-2-6-12-23)35-20-25(26(21-35)22-9-3-1-4-10-22)19-34-17-15-24(16-18-34)30-32-27-13-7-8-14-28(27)33-30/h1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,33)(H,36,37)/t25-,26?,29+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 500.69 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 148692134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).