2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid

C22H21F2NO5 — CID 158104370

About 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid

2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid (PubChem CID 158104370) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid
• PubChem CID: 158104370
• Molecular Formula: C22H21F2NO5
• Molecular Weight: 417.41 g/mol
• Exact Mass: 417.14
• IUPAC Name: 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid
• SMILES: CC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2CC2CC(=O)O)cc1)[C@](C)(O)C(F)F
• InChI: InChI=1S/C22H21F2NO5/c1-13(26)19(22(2,30)21(23)24)25-20(29)15-9-7-14(8-10-15)5-3-4-6-16-11-17(16)12-18(27)28/h7-10,16-17,19,21,30H,11-12H2,1-2H3,(H,25,29)(H,27,28)/t16?,17?,19-,22+/m1/s1
• InChIKey: PCIKWLMHVMPWPN-VHJFUMFRSA-N
• XLogP: 1.86
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid (CID 158104370) is 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid is CC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2CC2CC(=O)O)cc1)[C@](C)(O)C(F)F.

What is the InChIKey of 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid?

The InChIKey is PCIKWLMHVMPWPN-VHJFUMFRSA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-13(26)19(22(2,30)21(23)24)25-20(29)15-9-7-14(8-10-15)5-3-4-6-16-11-17(16)12-18(27)28/h7-10,16-17,19,21,30H,11-12H2,1-2H3,(H,25,29)(H,27,28)/t16?,17?,19-,22+/m1/s1.

What are the key properties of 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid?

2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid has a molecular weight of 417.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid is sourced from PubChem (CID 158104370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).