4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid

C27H26FN3O6 — CID 146534133

IUPAC4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCOCCNC(=O)c1cc2c(cc1F)OCC[C@]21C=C1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C27H26FN3O6/c1-36-10-8-30-25(34)18-12-19-23(13-21(18)28)37-9-7-27(19)14-20(27)26(35)31-22-11-16(15-29)5-6-17(22)3-2-4-24(32)33/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyTUSGDWPGTISMJP-MHZLTWQESA-N
MW507.52 g/mol
LogP3.08
Rot. Bonds10

About 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 146534133) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID146534133
Molecular FormulaC27H26FN3O6
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC Name4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCOCCNC(=O)c1cc2c(cc1F)OCC[C@]21C=C1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C27H26FN3O6/c1-36-10-8-30-25(34)18-12-19-23(13-21(18)28)37-9-7-27(19)14-20(27)26(35)31-22-11-16(15-29)5-6-17(22)3-2-4-24(32)33/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyTUSGDWPGTISMJP-MHZLTWQESA-N
XLogP3.08
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid (CID 146534133) is 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid is COCCNC(=O)c1cc2c(cc1F)OCC[C@]21C=C1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O.
What is the InChIKey of 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is TUSGDWPGTISMJP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-36-10-8-30-25(34)18-12-19-23(13-21(18)28)37-9-7-27(19)14-20(27)26(35)31-22-11-16(15-29)5-6-17(22)3-2-4-24(32)33/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t27-/m0/s1.
What are the key properties of 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 507.52 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 146534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).