cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

C27H34N4O5 — CID 137313811

IUPACcyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
SMILESCOCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1COC1)C(=O)OC1CCCC1
InChIInChI=1S/C27H34N4O5/c1-17-9-20(12-29-26(17)32)25-30-22-10-18(7-8-24(22)31(25)13-19-14-35-15-19)11-28-23(16-34-2)27(33)36-21-5-3-4-6-21/h7-10,12,19,21,23,28H,3-6,11,13-16H2,1-2H3,(H,29,32)
InChIKeyXXPJVNKRXVISHT-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.94
Rot. Bonds10

About cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate

cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (PubChem CID 137313811) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Namecyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
PubChem CID137313811
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Namecyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
SMILESCOCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1COC1)C(=O)OC1CCCC1
InChIInChI=1S/C27H34N4O5/c1-17-9-20(12-29-26(17)32)25-30-22-10-18(7-8-24(22)31(25)13-19-14-35-15-19)11-28-23(16-34-2)27(33)36-21-5-3-4-6-21/h7-10,12,19,21,23,28H,3-6,11,13-16H2,1-2H3,(H,29,32)
InChIKeyXXPJVNKRXVISHT-UHFFFAOYSA-N
XLogP2.94
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoate
CID 137313802
pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 146314999
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
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
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
cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
CID 137282827
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
(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-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
CID 137029118
(2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid
CID 161437362
(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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The IUPAC name of cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate (CID 137313811) is cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate.
What is the SMILES notation for cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The canonical SMILES for cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is COCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1COC1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
The InChIKey is XXPJVNKRXVISHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-9-20(12-29-26(17)32)25-30-22-10-18(7-8-24(22)31(25)13-19-14-35-15-19)11-28-23(16-34-2)27(33)36-21-5-3-4-6-21/h7-10,12,19,21,23,28H,3-6,11,13-16H2,1-2H3,(H,29,32).
What are the key properties of cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate?
cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate has a molecular weight of 494.59 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 137313811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).