cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C27H36N4O5 — CID 134256786

IUPACcyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C27H36N4O5/c1-17-13-20(16-30(3)26(17)33)25-29-22-14-19(9-10-23(22)31(25)11-12-35-4)15-28-24(18(2)32)27(34)36-21-7-5-6-8-21/h9-10,13-14,16,18,21,24,28,32H,5-8,11-12,15H2,1-4H3/t18-,24?/m1/s1
InChIKeyUDTHDHOJLYXWTK-QFADGXAASA-N
MW496.61 g/mol
LogP2.68
Rot. Bonds10

About cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134256786) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namecyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134256786
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namecyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCOCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C27H36N4O5/c1-17-13-20(16-30(3)26(17)33)25-29-22-14-19(9-10-23(22)31(25)11-12-35-4)15-28-24(18(2)32)27(34)36-21-7-5-6-8-21/h9-10,13-14,16,18,21,24,28,32H,5-8,11-12,15H2,1-4H3/t18-,24?/m1/s1
InChIKeyUDTHDHOJLYXWTK-QFADGXAASA-N
XLogP2.68
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
CID 134256677
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
cyclopentyl (3R)-3-hydroxy-2-[[1-(2-methoxyethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]butanoate
CID 137282827
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
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256697
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
5-[5-[[[(3R)-1-(2,2-dimethylpropoxy)-3-hydroxybutan-2-yl]amino]methyl]-1-(2-methoxyethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 146339476
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
[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606547
cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen
CID 145155228
oxolan-3-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-propan-2-ylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248037

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134256786) is cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is COCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC3CCCC3)[C@@H](C)O)ccc21.
What is the InChIKey of cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is UDTHDHOJLYXWTK-QFADGXAASA-N. The full InChI is InChI=1S/C27H36N4O5/c1-17-13-20(16-30(3)26(17)33)25-29-22-14-19(9-10-23(22)31(25)11-12-35-4)15-28-24(18(2)32)27(34)36-21-7-5-6-8-21/h9-10,13-14,16,18,21,24,28,32H,5-8,11-12,15H2,1-4H3/t18-,24?/m1/s1.
What are the key properties of cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 496.61 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).