2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C35H49FN4O6 — CID 118266788

IUPAC2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H49FN4O6/c36-22-29(37)24-6-8-25(9-7-24)34(42)40-13-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(20-27)21-31(46-30)35(43)45-19-16-39-14-17-44-18-15-39/h10-11,20-21,23-25,28-29,32H,1-9,12-19,22,37H2,(H,38,41)/t24?,25?,28-,29?,32-/m0/s1
InChIKeyMGHMLKJGXKTJNV-QRPXZYGNSA-N
MW640.80 g/mol
LogP4.76
Rot. Bonds10

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

2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118266788) has the molecular formula C35H49FN4O6 and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID118266788
Molecular FormulaC35H49FN4O6
Molecular Weight640.80 g/mol
Exact Mass640.36
IUPAC Name2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H49FN4O6/c36-22-29(37)24-6-8-25(9-7-24)34(42)40-13-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(20-27)21-31(46-30)35(43)45-19-16-39-14-17-44-18-15-39/h10-11,20-21,23-25,28-29,32H,1-9,12-19,22,37H2,(H,38,41)/t24?,25?,28-,29?,32-/m0/s1
InChIKeyMGHMLKJGXKTJNV-QRPXZYGNSA-N
XLogP4.76
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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-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)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
[(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
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
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089447
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100955
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide
CID 118100876
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of 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) is 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is MGHMLKJGXKTJNV-QRPXZYGNSA-N. The full InChI is InChI=1S/C35H49FN4O6/c36-22-29(37)24-6-8-25(9-7-24)34(42)40-13-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(20-27)21-31(46-30)35(43)45-19-16-39-14-17-44-18-15-39/h10-11,20-21,23-25,28-29,32H,1-9,12-19,22,37H2,(H,38,41)/t24?,25?,28-,29?,32-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118266788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).