(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid

C25H34N4O6 — CID 138642659

IUPAC(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid
SMILESCOCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CCNC(C(=O)O)[C@@H](C)O)ccc21
InChIInChI=1S/C25H34N4O6/c1-15-10-18(12-28(3)24(15)31)23-27-20-11-17(8-9-26-22(16(2)30)25(32)33)6-7-21(20)29(23)19(13-34-4)14-35-5/h6-7,10-12,16,19,22,26,30H,8-9,13-14H2,1-5H3,(H,32,33)/t16-,22?/m1/s1
InChIKeyBEVGJTFYLHHTAF-XESZBRCGSA-N
MW486.57 g/mol
LogP1.51
Rot. Bonds12

About (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid

(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid (PubChem CID 138642659) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid
PubChem CID138642659
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid
SMILESCOCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CCNC(C(=O)O)[C@@H](C)O)ccc21
InChIInChI=1S/C25H34N4O6/c1-15-10-18(12-28(3)24(15)31)23-27-20-11-17(8-9-26-22(16(2)30)25(32)33)6-7-21(20)29(23)19(13-34-4)14-35-5/h6-7,10-12,16,19,22,26,30H,8-9,13-14H2,1-5H3,(H,32,33)/t16-,22?/m1/s1
InChIKeyBEVGJTFYLHHTAF-XESZBRCGSA-N
XLogP1.51
TPSA127.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248391
tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248274
tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 139566681
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248230
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538777
propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 134248438
tert-butyl 2-[[3-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538865
cyclopentyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248005
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256697
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid
CID 134248319
2-methylpropyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(2R)-1-hydroxypropan-2-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256877
propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(2S)-1-hydroxypropan-2-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122549782

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid (CID 138642659) is (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid is COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CCNC(C(=O)O)[C@@H](C)O)ccc21.
What is the InChIKey of (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid?
The InChIKey is BEVGJTFYLHHTAF-XESZBRCGSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-15-10-18(12-28(3)24(15)31)23-27-20-11-17(8-9-26-22(16(2)30)25(32)33)6-7-21(20)29(23)19(13-34-4)14-35-5/h6-7,10-12,16,19,22,26,30H,8-9,13-14H2,1-5H3,(H,32,33)/t16-,22?/m1/s1.
What are the key properties of (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid?
(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 1.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 138642659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).