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

C25H34N4O5 — CID 122549782

IUPACpropan-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
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3n2[C@@H](C)CO)cn(C)c1=O
InChIInChI=1S/C25H34N4O5/c1-14(2)34-25(33)22(17(5)31)26-11-18-7-8-21-20(10-18)27-23(29(21)16(4)13-30)19-9-15(3)24(32)28(6)12-19/h7-10,12,14,16-17,22,26,30-31H,11,13H2,1-6H3/t16-,17+,22-/m0/s1
InChIKeyMRBNYKYUTSXILV-JKSBSHDWSA-N
MW470.57 g/mol
LogP2.05
Rot. Bonds9

About 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

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 (PubChem CID 122549782) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID122549782
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Namepropan-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
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3n2[C@@H](C)CO)cn(C)c1=O
InChIInChI=1S/C25H34N4O5/c1-14(2)34-25(33)22(17(5)31)26-11-18-7-8-21-20(10-18)27-23(29(21)16(4)13-30)19-9-15(3)24(32)28(6)12-19/h7-10,12,14,16-17,22,26,30-31H,11,13H2,1-6H3/t16-,17+,22-/m0/s1
InChIKeyMRBNYKYUTSXILV-JKSBSHDWSA-N
XLogP2.05
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248230
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-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248274
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
2,2-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 146315014
oxolan-3-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-propan-2-ylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248037
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-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248377
(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
tert-butyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606491
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nc3cc(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)ccc3n2[C@@H](C)CO)cn(C)c1=O.
What is the InChIKey of 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?
The InChIKey is MRBNYKYUTSXILV-JKSBSHDWSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-14(2)34-25(33)22(17(5)31)26-11-18-7-8-21-20(10-18)27-23(29(21)16(4)13-30)19-9-15(3)24(32)28(6)12-19/h7-10,12,14,16-17,22,26,30-31H,11,13H2,1-6H3/t16-,17+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.57 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122549782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).