4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C₂₈H₂₉N₃O₅ — CID 121481507

About 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 121481507) has the molecular formula C₂₈H₂₉N₃O₅ and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• PubChem CID: 121481507
• Molecular Formula: C₂₈H₂₉N₃O₅
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• SMILES: N#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(C(=O)NC4CCC4)cc23)c1
• InChI: InChI=1S/C28H29N3O5/c29-16-17-7-8-18(3-1-6-25(32)33)23(13-17)31-27(35)22-15-28(22)11-12-36-24-10-9-19(14-21(24)28)26(34)30-20-4-2-5-20/h7-10,13-14,20,22H,1-6,11-12,15H2,(H,30,34)(H,31,35)(H,32,33)/t22-,28-/m0/s1
• InChIKey: LZPCRDPNQQMKJM-DWACAAAGSA-N
• XLogP: 3.93
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 121481507) is 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is N#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(C(=O)NC4CCC4)cc23)c1.

What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The InChIKey is LZPCRDPNQQMKJM-DWACAAAGSA-N. The full InChI is InChI=1S/C28H29N3O5/c29-16-17-7-8-18(3-1-6-25(32)33)23(13-17)31-27(35)22-15-28(22)11-12-36-24-10-9-19(14-21(24)28)26(34)30-20-4-2-5-20/h7-10,13-14,20,22H,1-6,11-12,15H2,(H,30,34)(H,31,35)(H,32,33)/t22-,28-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 487.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 121481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121481507 — identifiers, structure, computed properties (public domain)

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