2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid

C24H34N4O5 — CID 28959984

IUPAC2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C24H34N4O5/c1-33-16-22(29)27-13-7-17(14-23(30)31)18(15-27)6-10-26-11-8-19(9-12-26)28-21-5-3-2-4-20(21)25-24(28)32/h2-5,17-19H,6-16H2,1H3,(H,25,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyJSENZEYAEUFQEB-ROUUACIJSA-N
MW458.56 g/mol
LogP1.94
Rot. Bonds8

About 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959984) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959984
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C24H34N4O5/c1-33-16-22(29)27-13-7-17(14-23(30)31)18(15-27)6-10-26-11-8-19(9-12-26)28-21-5-3-2-4-20(21)25-24(28)32/h2-5,17-19H,6-16H2,1H3,(H,25,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyJSENZEYAEUFQEB-ROUUACIJSA-N
XLogP1.94
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959984) is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is JSENZEYAEUFQEB-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-33-16-22(29)27-13-7-17(14-23(30)31)18(15-27)6-10-26-11-8-19(9-12-26)28-21-5-3-2-4-20(21)25-24(28)32/h2-5,17-19H,6-16H2,1H3,(H,25,32)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).