3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid

C24H30N4O5 — CID 137029118

IUPAC3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C(C)O)ccc3n2CC2CCCOC2)c[nH]c1=O
InChIInChI=1S/C24H30N4O5/c1-14-8-18(11-26-23(14)30)22-27-19-9-16(10-25-21(15(2)29)24(31)32)5-6-20(19)28(22)12-17-4-3-7-33-13-17/h5-6,8-9,11,15,17,21,25,29H,3-4,7,10,12-13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyXCOGLPARVZGNFK-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.05
Rot. Bonds8

About 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid

3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid (PubChem CID 137029118) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
PubChem CID137029118
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C(C)O)ccc3n2CC2CCCOC2)c[nH]c1=O
InChIInChI=1S/C24H30N4O5/c1-14-8-18(11-26-23(14)30)22-27-19-9-16(10-25-21(15(2)29)24(31)32)5-6-20(19)28(22)12-17-4-3-7-33-13-17/h5-6,8-9,11,15,17,21,25,29H,3-4,7,10,12-13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyXCOGLPARVZGNFK-UHFFFAOYSA-N
XLogP2.05
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282805
2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid
CID 137313705
(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
CID 137313803
(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313822
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282845
(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
cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313811
(2R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-oxo-3-propan-2-yloxypropanoic acid
CID 146339445
cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
CID 137282827
4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid
CID 137313789
(2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid
CID 161154924

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid (CID 137029118) is 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid is Cc1cc(-c2nc3cc(CNC(C(=O)O)C(C)O)ccc3n2CC2CCCOC2)c[nH]c1=O.
What is the InChIKey of 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid?
The InChIKey is XCOGLPARVZGNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-14-8-18(11-26-23(14)30)22-27-19-9-16(10-25-21(15(2)29)24(31)32)5-6-20(19)28(22)12-17-4-3-7-33-13-17/h5-6,8-9,11,15,17,21,25,29H,3-4,7,10,12-13H2,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid?
3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid has a molecular weight of 454.53 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid is sourced from PubChem (CID 137029118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).