propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C28H38N4O5 — CID 134248160

IUPACpropan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CNC(C(=O)OC(C)C)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C28H38N4O5/c1-17(2)37-28(35)25(19(4)33)29-14-21-6-7-23-24(13-21)32(15-20-8-10-36-11-9-20)26(30-23)22-12-18(3)27(34)31(5)16-22/h6-7,12-13,16-17,19-20,25,29,33H,8-11,14-15H2,1-5H3
InChIKeyGNMULOMUTZUSGC-UHFFFAOYSA-N
MW510.64 g/mol
LogP2.93
Rot. Bonds9

About propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134248160) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134248160
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Namepropan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CNC(C(=O)OC(C)C)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C28H38N4O5/c1-17(2)37-28(35)25(19(4)33)29-14-21-6-7-23-24(13-21)32(15-20-8-10-36-11-9-20)26(30-23)22-12-18(3)27(34)31(5)16-22/h6-7,12-13,16-17,19-20,25,29,33H,8-11,14-15H2,1-5H3
InChIKeyGNMULOMUTZUSGC-UHFFFAOYSA-N
XLogP2.93
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 139566744
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
tert-butyl (2S,3R)-2-[[3-(cyclopropylmethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248261
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
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606564
[(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138642327
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538583
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
2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 122538626
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
CID 122538829

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134248160) is propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CNC(C(=O)OC(C)C)C(C)O)cc3n2CC2CCOCC2)cn(C)c1=O.
What is the InChIKey of propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is GNMULOMUTZUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-17(2)37-28(35)25(19(4)33)29-14-21-6-7-23-24(13-21)32(15-20-8-10-36-11-9-20)26(30-23)22-12-18(3)27(34)31(5)16-22/h6-7,12-13,16-17,19-20,25,29,33H,8-11,14-15H2,1-5H3.
What are the key properties of propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 510.64 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).