3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C26H36N2O6 — CID 118089212

IUPAC3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1
InChIInChI=1S/C26H36N2O6/c1-31-14-15-32-12-5-13-33-26(30)23-17-19-16-20(8-9-22(19)34-23)28-25(29)24-21(10-11-27-24)18-6-3-2-4-7-18/h8-9,16-18,21,24,27H,2-7,10-15H2,1H3,(H,28,29)/t21-,24-/m0/s1
InChIKeyDILCJQYFOYVFAR-URXFXBBRSA-N
MW472.58 g/mol
LogP4.14
Rot. Bonds11

About 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118089212) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID118089212
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1
InChIInChI=1S/C26H36N2O6/c1-31-14-15-32-12-5-13-33-26(30)23-17-19-16-20(8-9-22(19)34-23)28-25(29)24-21(10-11-27-24)18-6-3-2-4-7-18/h8-9,16-18,21,24,27H,2-7,10-15H2,1H3,(H,28,29)/t21-,24-/m0/s1
InChIKeyDILCJQYFOYVFAR-URXFXBBRSA-N
XLogP4.14
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101101
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409672
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
4-methoxybutyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409716
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118090070
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride
CID 118088689

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118089212) is 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)ccc2o1.
What is the InChIKey of 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is DILCJQYFOYVFAR-URXFXBBRSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-31-14-15-32-12-5-13-33-26(30)23-17-19-16-20(8-9-22(19)34-23)28-25(29)24-21(10-11-27-24)18-6-3-2-4-7-18/h8-9,16-18,21,24,27H,2-7,10-15H2,1H3,(H,28,29)/t21-,24-/m0/s1.
What are the key properties of 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118089212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).