3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

C28H25ClFN3O6S — CID 69336286

About 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 69336286) has the molecular formula C28H25ClFN3O6S and a molecular weight of 586.04 g/mol. Its IUPAC name is 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 69336286
• Molecular Formula: C28H25ClFN3O6S
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.11
• IUPAC Name: 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
• SMILES: O=C(O)CCc1cc([C@@H]2CCCN2OCC(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)no1
• InChI: InChI=1S/C28H25ClFN3O6S/c29-21-11-16(22(30)13-23(21)31-28(37)20-15-40-26-6-2-1-4-19(20)26)10-17(34)14-38-33-9-3-5-25(33)24-12-18(39-32-24)7-8-27(35)36/h1-2,4,6,11-13,15,25H,3,5,7-10,14H2,(H,31,37)(H,35,36)/t25-/m0/s1
• InChIKey: UNANIFWBVHFCLR-VWLOTQADSA-N
• XLogP: 5.83
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (CID 69336286) is 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is O=C(O)CCc1cc([C@@H]2CCCN2OCC(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)no1.

What is the InChIKey of 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is UNANIFWBVHFCLR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25ClFN3O6S/c29-21-11-16(22(30)13-23(21)31-28(37)20-15-40-26-6-2-1-4-19(20)26)10-17(34)14-38-33-9-3-5-25(33)24-12-18(39-32-24)7-8-27(35)36/h1-2,4,6,11-13,15,25H,3,5,7-10,14H2,(H,31,37)(H,35,36)/t25-/m0/s1.

What are the key properties of 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?

3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 586.04 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-1-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxopropoxy]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 69336286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).