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

C32H42F3N3O4 — CID 157329946

About 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

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 (PubChem CID 157329946) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157329946
• Molecular Formula: C32H42F3N3O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.31
• IUPAC Name: 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
• SMILES: N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)NCC(F)F)cc3c2)CC1
• InChI: InChI=1S/C32H42F3N3O4/c33-17-25(36)21-7-9-22(10-8-21)32(41)38-13-12-24(20-4-2-1-3-5-20)30(38)26(39)15-19-6-11-27-23(14-19)16-28(42-27)31(40)37-18-29(34)35/h6,11,14,16,20-22,24-25,29-30H,1-5,7-10,12-13,15,17-18,36H2,(H,37,40)/t21?,22?,24-,25+,30-/m0/s1
• InChIKey: LOHJXNMQOFOVLM-AXLBHHJASA-N
• XLogP: 5.44
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)NCC(F)F)cc3c2)CC1.

What is the InChIKey of 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?

The InChIKey is LOHJXNMQOFOVLM-AXLBHHJASA-N. The full InChI is InChI=1S/C32H42F3N3O4/c33-17-25(36)21-7-9-22(10-8-21)32(41)38-13-12-24(20-4-2-1-3-5-20)30(38)26(39)15-19-6-11-27-23(14-19)16-28(42-27)31(40)37-18-29(34)35/h6,11,14,16,20-22,24-25,29-30H,1-5,7-10,12-13,15,17-18,36H2,(H,37,40)/t21?,22?,24-,25+,30-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 589.70 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157329946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).