2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C22H31N3O3 — CID 125417991

IUPAC2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)[C@@H](Cc2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C22H31N3O3/c1-3-4-5-6-21(26)25-10-9-16(13-22(27)28)17(14-25)12-20-23-18-8-7-15(2)11-19(18)24-20/h7-8,11,16-17H,3-6,9-10,12-14H2,1-2H3,(H,23,24)(H,27,28)/t16?,17-/m0/s1
InChIKeyXWWZLKZSMJOQNZ-DJNXLDHESA-N
MW385.51 g/mol
LogP3.93
Rot. Bonds8

About 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125417991) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID125417991
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCCCCCC(=O)N1CCC(CC(=O)O)[C@@H](Cc2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C22H31N3O3/c1-3-4-5-6-21(26)25-10-9-16(13-22(27)28)17(14-25)12-20-23-18-8-7-15(2)11-19(18)24-20/h7-8,11,16-17H,3-6,9-10,12-14H2,1-2H3,(H,23,24)(H,27,28)/t16?,17-/m0/s1
InChIKeyXWWZLKZSMJOQNZ-DJNXLDHESA-N
XLogP3.93
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-hexanoyl-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163006073
2-[1-hexanoyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 162801491
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
CID 125416778
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 162801473
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162799746
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136732
2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418079
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 162815057
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799986
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800121
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125417991) is 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is CCCCCC(=O)N1CCC(CC(=O)O)[C@@H](Cc2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is XWWZLKZSMJOQNZ-DJNXLDHESA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-4-5-6-21(26)25-10-9-16(13-22(27)28)17(14-25)12-20-23-18-8-7-15(2)11-19(18)24-20/h7-8,11,16-17H,3-6,9-10,12-14H2,1-2H3,(H,23,24)(H,27,28)/t16?,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 385.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125417991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).