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

C28H38N4O5 — CID 134252940

IUPACtert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)ccc3n2C[C@@H]2CCCO2)cn(C)c1=O
InChIInChI=1S/C28H38N4O5/c1-17-12-20(15-31(6)26(17)34)25-30-22-13-19(9-10-23(22)32(25)16-21-8-7-11-36-21)14-29-24(18(2)33)27(35)37-28(3,4)5/h9-10,12-13,15,18,21,24,29,33H,7-8,11,14,16H2,1-6H3/t18-,21+,24+/m1/s1
InChIKeyPXMMHFKVCJXZOI-ZHRMCQFGSA-N
MW510.64 g/mol
LogP3.07
Rot. Bonds8

About 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

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 (PubChem CID 134252940) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134252940
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)ccc3n2C[C@@H]2CCCO2)cn(C)c1=O
InChIInChI=1S/C28H38N4O5/c1-17-12-20(15-31(6)26(17)34)25-30-22-13-19(9-10-23(22)32(25)16-21-8-7-11-36-21)14-29-24(18(2)33)27(35)37-28(3,4)5/h9-10,12-13,15,18,21,24,29,33H,7-8,11,14,16H2,1-6H3/t18-,21+,24+/m1/s1
InChIKeyPXMMHFKVCJXZOI-ZHRMCQFGSA-N
XLogP3.07
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[3-(cyclopropylmethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248261
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
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538583
[(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
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)-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
cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256786
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
2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 146315014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)ccc3n2C[C@@H]2CCCO2)cn(C)c1=O.
What is the InChIKey of 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?
The InChIKey is PXMMHFKVCJXZOI-ZHRMCQFGSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-17-12-20(15-31(6)26(17)34)25-30-22-13-19(9-10-23(22)32(25)16-21-8-7-11-36-21)14-29-24(18(2)33)27(35)37-28(3,4)5/h9-10,12-13,15,18,21,24,29,33H,7-8,11,14,16H2,1-6H3/t18-,21+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.64 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134252940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).