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

C27H38N4O5 — CID 138606491

IUPACtert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccc(CNC(C(=O)OC(C)(C)C)C(C)O)cc21
InChIInChI=1S/C27H38N4O5/c1-16-11-20(14-30(7)25(16)33)24-29-21-10-9-19(12-22(21)31(24)17(2)15-35-8)13-28-23(18(3)32)26(34)36-27(4,5)6/h9-12,14,17-18,23,28,32H,13,15H2,1-8H3
InChIKeyWEFCYQMSZDPVJE-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.10
Rot. Bonds9

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

tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138606491) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID138606491
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Nametert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccc(CNC(C(=O)OC(C)(C)C)C(C)O)cc21
InChIInChI=1S/C27H38N4O5/c1-16-11-20(14-30(7)25(16)33)24-29-21-10-9-19(12-22(21)31(24)17(2)15-35-8)13-28-23(18(3)32)26(34)36-27(4,5)6/h9-12,14,17-18,23,28,32H,13,15H2,1-8H3
InChIKeyWEFCYQMSZDPVJE-UHFFFAOYSA-N
XLogP3.10
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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-[[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
tert-butyl (2S,3R)-2-[[3-(cyclopropylmethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248261
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
tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 156546939
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843618
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
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
tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 122539015
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-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138606491) is tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is COCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccc(CNC(C(=O)OC(C)(C)C)C(C)O)cc21.
What is the InChIKey of tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is WEFCYQMSZDPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-16-11-20(14-30(7)25(16)33)24-29-21-10-9-19(12-22(21)31(24)17(2)15-35-8)13-28-23(18(3)32)26(34)36-27(4,5)6/h9-12,14,17-18,23,28,32H,13,15H2,1-8H3.
What are the key properties of tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 498.62 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138606491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).