oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate

C29H40N4O5 — CID 137282809

IUPACoxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate
SMILESCOCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CCC(C)C)C(=O)OC3CCOCC3)ccc21
InChIInChI=1S/C29H40N4O5/c1-19(2)5-7-24(29(35)38-23-9-12-37-13-10-23)30-17-21-6-8-26-25(16-21)32-27(33(26)11-14-36-4)22-15-20(3)28(34)31-18-22/h6,8,15-16,18-19,23-24,30H,5,7,9-14,17H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyDENUQBAFBRSHIE-DEOSSOPVSA-N
MW524.66 g/mol
LogP3.96
Rot. Bonds12

About oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate

oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate (PubChem CID 137282809) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate.

Molecular Properties

Compound Nameoxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate
PubChem CID137282809
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Nameoxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate
SMILESCOCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CCC(C)C)C(=O)OC3CCOCC3)ccc21
InChIInChI=1S/C29H40N4O5/c1-19(2)5-7-24(29(35)38-23-9-12-37-13-10-23)30-17-21-6-8-26-25(16-21)32-27(33(26)11-14-36-4)22-15-20(3)28(34)31-18-22/h6,8,15-16,18-19,23-24,30H,5,7,9-14,17H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyDENUQBAFBRSHIE-DEOSSOPVSA-N
XLogP3.96
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate with MolForge

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Related Compounds

cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
CID 137282827
cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313811
cyclopentyl (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate
CID 137313802
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
CID 134256677
cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313733
pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 146314999
1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137313710
cyclopentyl (2S)-2-(2-methoxyethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoate
CID 148967787
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)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313822
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

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate?
The IUPAC name of oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate (CID 137282809) is oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate.
What is the SMILES notation for oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate?
The canonical SMILES for oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate is COCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CCC(C)C)C(=O)OC3CCOCC3)ccc21.
What is the InChIKey of oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate?
The InChIKey is DENUQBAFBRSHIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-19(2)5-7-24(29(35)38-23-9-12-37-13-10-23)30-17-21-6-8-26-25(16-21)32-27(33(26)11-14-36-4)22-15-20(3)28(34)31-18-22/h6,8,15-16,18-19,23-24,30H,5,7,9-14,17H2,1-4H3,(H,31,34)/t24-/m0/s1.
What are the key properties of oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate?
oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate has a molecular weight of 524.66 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (2S)-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-5-methylhexanoate is sourced from PubChem (CID 137282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).