(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid

C26H34N4O6 — CID 122538829

IUPAC(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
SMILESCc1cc(-c2nc3ccc(OCCN[C@H](C(=O)O)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C26H34N4O6/c1-16-12-19(15-29(3)25(16)32)24-28-21-5-4-20(36-11-8-27-23(17(2)31)26(33)34)13-22(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,17-18,23,27,31H,6-11,14H2,1-3H3,(H,33,34)/t17?,23-/m0/s1
InChIKeyZNGVJDZWYSJLAF-VXLWULRPSA-N
MW498.58 g/mol
LogP1.94
Rot. Bonds10

About (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid

(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid (PubChem CID 122538829) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
PubChem CID122538829
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
SMILESCc1cc(-c2nc3ccc(OCCN[C@H](C(=O)O)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C26H34N4O6/c1-16-12-19(15-29(3)25(16)32)24-28-21-5-4-20(36-11-8-27-23(17(2)31)26(33)34)13-22(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,17-18,23,27,31H,6-11,14H2,1-3H3,(H,33,34)/t17?,23-/m0/s1
InChIKeyZNGVJDZWYSJLAF-VXLWULRPSA-N
XLogP1.94
TPSA127.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid
CID 134248443
2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 122538626
oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 134248435
2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 138606570
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 122538752
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate
CID 138642545
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843607
oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248141
2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid
CID 138642286
2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248576

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid (CID 122538829) is (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid is Cc1cc(-c2nc3ccc(OCCN[C@H](C(=O)O)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O.
What is the InChIKey of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid?
The InChIKey is ZNGVJDZWYSJLAF-VXLWULRPSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-16-12-19(15-29(3)25(16)32)24-28-21-5-4-20(36-11-8-27-23(17(2)31)26(33)34)13-22(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,17-18,23,27,31H,6-11,14H2,1-3H3,(H,33,34)/t17?,23-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid?
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid has a molecular weight of 498.58 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122538829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).