2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C26H36N4O4 — CID 146315014

IUPAC2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)(C)C)C(C)O)ccc21
InChIInChI=1S/C26H36N4O4/c1-8-30-21-10-9-18(13-27-22(17(3)31)25(33)34-15-26(4,5)6)12-20(21)28-23(30)19-11-16(2)24(32)29(7)14-19/h9-12,14,17,22,27,31H,8,13,15H2,1-7H3
InChIKeyGVGMLXPLCSXNKM-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.16
Rot. Bonds8

About 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate

2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 146315014) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID146315014
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)(C)C)C(C)O)ccc21
InChIInChI=1S/C26H36N4O4/c1-8-30-21-10-9-18(13-27-22(17(3)31)25(33)34-15-26(4,5)6)12-20(21)28-23(30)19-11-16(2)24(32)29(7)14-19/h9-12,14,17,22,27,31H,8,13,15H2,1-7H3
InChIKeyGVGMLXPLCSXNKM-UHFFFAOYSA-N
XLogP3.16
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248377
cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256786
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
5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 146339476
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 (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
2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 137282828
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248230
2,2-dimethylpropyl (3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
CID 158699026
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 146315014) is 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is CCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)(C)C)C(C)O)ccc21.
What is the InChIKey of 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is GVGMLXPLCSXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-8-30-21-10-9-18(13-27-22(17(3)31)25(33)34-15-26(4,5)6)12-20(21)28-23(30)19-11-16(2)24(32)29(7)14-19/h9-12,14,17,22,27,31H,8,13,15H2,1-7H3.
What are the key properties of 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 468.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 146315014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).