3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C26H24F2N4O5S — CID 58984833

IUPAC3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1
InChIInChI=1S/C26H24F2N4O5S/c1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t15-,19-/m0/s1
InChIKeyLEVBIFSIUXMOHN-KXBFYZLASA-N
MW542.56 g/mol
LogP5.05
Rot. Bonds9

About 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984833) has the molecular formula C26H24F2N4O5S and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID58984833
Molecular FormulaC26H24F2N4O5S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC Name3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1
InChIInChI=1S/C26H24F2N4O5S/c1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t15-,19-/m0/s1
InChIKeyLEVBIFSIUXMOHN-KXBFYZLASA-N
XLogP5.05
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984833) is 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.
What is the InChIKey of 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LEVBIFSIUXMOHN-KXBFYZLASA-N. The full InChI is InChI=1S/C26H24F2N4O5S/c1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t15-,19-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 542.56 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).