2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C27H38N4O5 — CID 134248230

IUPAC2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21
InChIInChI=1S/C27H38N4O5/c1-16(2)14-36-27(34)24(19(5)32)28-12-20-8-9-23-22(11-20)29-25(31(23)18(4)15-35-7)21-10-17(3)26(33)30(6)13-21/h8-11,13,16,18-19,24,28,32H,12,14-15H2,1-7H3
InChIKeyUIMONHFCCXENPQ-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.96
Rot. Bonds11

About 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134248230) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134248230
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21
InChIInChI=1S/C27H38N4O5/c1-16(2)14-36-27(34)24(19(5)32)28-12-20-8-9-23-22(11-20)29-25(31(23)18(4)15-35-7)21-10-17(3)26(33)30(6)13-21/h8-11,13,16,18-19,24,28,32H,12,14-15H2,1-7H3
InChIKeyUIMONHFCCXENPQ-UHFFFAOYSA-N
XLogP2.96
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248377
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 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606491
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134248230) is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is COCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21.
What is the InChIKey of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is UIMONHFCCXENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-16(2)14-36-27(34)24(19(5)32)28-12-20-8-9-23-22(11-20)29-25(31(23)18(4)15-35-7)21-10-17(3)26(33)30(6)13-21/h8-11,13,16,18-19,24,28,32H,12,14-15H2,1-7H3.
What are the key properties of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 498.62 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).