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

C30H40FN3O4 — CID 162048542

About 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

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 (PubChem CID 162048542) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162048542
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: 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
• SMILES: N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C3=NC(=O)OC3)cc2)CC1
• InChI: InChI=1S/C30H40FN3O4/c31-17-25(32)21-10-12-23(13-11-21)29(36)34-15-14-24(20-4-2-1-3-5-20)28(34)27(35)16-19-6-8-22(9-7-19)26-18-38-30(37)33-26/h6-9,20-21,23-25,28H,1-5,10-18,32H2/t21?,23?,24-,25+,28-/m0/s1
• InChIKey: SIHIOGCGSUESIP-GUVAAXMPSA-N
• XLogP: 4.64
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C3=NC(=O)OC3)cc2)CC1.

What is the InChIKey of 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?

The InChIKey is SIHIOGCGSUESIP-GUVAAXMPSA-N. The full InChI is InChI=1S/C30H40FN3O4/c31-17-25(32)21-10-12-23(13-11-21)29(36)34-15-14-24(20-4-2-1-3-5-20)28(34)27(35)16-19-6-8-22(9-7-19)26-18-38-30(37)33-26/h6-9,20-21,23-25,28H,1-5,10-18,32H2/t21?,23?,24-,25+,28-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 525.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162048542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).