tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C28H40N4O6 — CID 134248274

IUPACtert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc21
InChIInChI=1S/C28H40N4O6/c1-17-11-20(14-31(6)26(17)34)25-30-22-12-19(9-10-23(22)32(25)21(15-36-7)16-37-8)13-29-24(18(2)33)27(35)38-28(3,4)5/h9-12,14,18,21,24,29,33H,13,15-16H2,1-8H3
InChIKeyKJJGXUQRIDHSTF-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.73
Rot. Bonds11

About tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134248274) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134248274
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc21
InChIInChI=1S/C28H40N4O6/c1-17-11-20(14-31(6)26(17)34)25-30-22-12-19(9-10-23(22)32(25)21(15-36-7)16-37-8)13-29-24(18(2)33)27(35)38-28(3,4)5/h9-12,14,18,21,24,29,33H,13,15-16H2,1-8H3
InChIKeyKJJGXUQRIDHSTF-UHFFFAOYSA-N
XLogP2.73
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606491
(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
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
(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
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
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
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
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134252940
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 tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 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) is tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)C(C)O)ccc21.
What is the InChIKey of tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is KJJGXUQRIDHSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-17-11-20(14-31(6)26(17)34)25-30-22-12-19(9-10-23(22)32(25)21(15-36-7)16-37-8)13-29-24(18(2)33)27(35)38-28(3,4)5/h9-12,14,18,21,24,29,33H,13,15-16H2,1-8H3.
What are the key properties of tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 528.65 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).