2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

C36H50FN3O6 — CID 158652560

IUPAC2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H50FN3O6/c37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39/h6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2/t26?,27?,29-,30?,34-/m0/s1
InChIKeyRQNFRFJQAWTKKB-NEMZTTKQSA-N
MW639.81 g/mol
LogP4.93
Rot. Bonds11

About 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (PubChem CID 158652560) has the molecular formula C36H50FN3O6 and a molecular weight of 639.81 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
PubChem CID158652560
Molecular FormulaC36H50FN3O6
Molecular Weight639.81 g/mol
Exact Mass639.37
IUPAC Name2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H50FN3O6/c37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39/h6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2/t26?,27?,29-,30?,34-/m0/s1
InChIKeyRQNFRFJQAWTKKB-NEMZTTKQSA-N
XLogP4.93
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.81
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788
5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid
CID 159449622
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-N-(2,2-difluoroethyl)-1-benzofuran-2-carboxamide
CID 157329946
2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
CID 158652556
ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 158403889
4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 158593838
cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 161188622
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409672
4-[4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]phenyl]-5H-1,3-oxazol-2-one
CID 162048542
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409988
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (CID 158652560) is 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The InChIKey is RQNFRFJQAWTKKB-NEMZTTKQSA-N. The full InChI is InChI=1S/C36H50FN3O6/c37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39/h6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2/t26?,27?,29-,30?,34-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate has a molecular weight of 639.81 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 158652560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).